北京计算科学研究中心 北京计算科学研究中心 ( 以下简称中心 ) 是隶属于中国工程物理研究院的独立法人单位, 是以计 算科学为牵引的多学科基础研究机构 中心成立于 2009 年 8 月 中心的定位是开展计算科学研究, 促进 科技发展, 打造一个国际一流的开展计算科学及相关学科交叉研究的综合平台 中心

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1 2016 年度报告 ANNUAL REPORT ABOUT CSRC PEOPLE RESEARCH HIGHLIGHTS RESEARCH PROJECTS PUBLICATIONS EVENTS COLLABORATIONS VISITORS CSRC HOME-BUILDING 中心简介人员情况科研亮点科研项目发表论文学术活动合作交流学术访问科研大楼 本册所列所有信息为 2016 年 1 月至 12 月期间

2 北京计算科学研究中心 北京计算科学研究中心 ( 以下简称中心 ) 是隶属于中国工程物理研究院的独立法人单位, 是以计 算科学为牵引的多学科基础研究机构 中心成立于 2009 年 8 月 中心的定位是开展计算科学研究, 促进 科技发展, 打造一个国际一流的开展计算科学及相关学科交叉研究的综合平台 中心定位与目标 : 1. 开展科学前沿研究 以计算科学研究为手段, 以重大科学技术工程的实施和发展需求为牵引, 积极引进海内外高层次人才, 促进人才培养, 开展基础性 前沿性 关键性和交叉性的研究工作 ; 加强对外学术技术交流, 促进与国际知名科研机构的合作, 搭建开放式 综合性 国际化的科研平台 ; 探索适于科研创新的管理体系, 落实机制改革创新, 提升我国科技自主创新能力, 增强我国科技综合实力 2. 发挥科学支撑效能 将科学前沿研究获取的新知识 新思想 新概念 新方法新手段通过多种方式转移到中物院其他研究机构 ; 与中物院其他机构合作, 开展国家安全领域所需的新技术 新方法 新思路 新手段, 乃至产生新工艺 新机理 新材料 新体系的研究 ; 拓展育新, 根据中物院战略发展需求, 布局和开展探索性 先导性研究, 服务于院和国家未来发展的需要 中心积极引进高层次人才, 努力开展计算科学相关学科的交叉和创新研究, 目前已成立七个研究部 : 物理系统模拟研究部 量子物理与量子信息研究部 材料与能源研究部 复杂系统研究部 应用与计算数学研究部 力学研究部 计算方法研究部 截至 2016 年 12 月, 中心的科研人才队伍包括 18 位讲座教授 22 位特聘研究员 5 位特聘副研究员和 3 位工程师 ; 其中, 中科院院士 2 名 国家 千人计划 教授 15 名 国家 青年千人计划 教授 18 名 杰青 5 名 ( 其中杰青 2 名 / 杰青 B 类 2 名 / 杰青 C 类 1 名 ) 长江教授 3 名 优青 4 名 另外, 2016 年中心还有签约客座教授 39 位 博士后 111 位 ( 其中 14 位于年内出站 ) 在读博士/ 硕士研究生 92 位 他们的研究领域涵盖了数学 力学 物理学 化学 材料科学 计算机科学等多个基础 前沿领域 2016 年, 中心公开发表国际学术论文 300 篇, 主办合办国内外学术会议 12 场, 开设培训班 6 场, 举办科技前沿讲座 13 期, 邀请学术报告 123 期, 接待来自 10 多个国家和地区的访问学者 320 余人次 中心还积极与国内外知名科研机构以合办会议 合带博士后 人员互访等丰富形式开展合作, 努力推动学科交叉 加强学术交流 作为一个基础性 跨学科 开放式的综合研究平台, 中心将成为中物院在各个研究领域开展创新研究的重要支撑, 开展对外科学技术交流合作的桥梁和纽带, 高层次人才引进与培养的摇篮, 同时填补我国计算科学相关学科交叉研究领域的空白

3 ABOUT CSRC Beijing Computational Science Research Center (CSRC) is a multidisciplinary research organization under the auspices of the China Academy of Engineering Physics (CAEP). Established in August 2009, CSRC positions itself as a center of excellence in computational science research addressing current and critical issues in multidisciplinary mixes of Mathematics, Mechanics, Physics, Chemistry, Materials Science, and Computational Science. Mission of CSRC: carry out fundamental, frontier, critical, and multidisciplinary research with advanced computational approaches, thereby attract talents worldwide and train highly qualified research personnel, to support grand scientific development and technology innovation in China; develop and maintain collaboration with research institutes elsewhere by building a comprehensive and internationalized research platform, to support academic and technological exchange and advancement; innovate and reform organizational structures, management policies and methods for enabling creative and effective scientific research, to raise our national competence in technology innovation and enhance our comprehensive strength in science and technology. MISSION Specifically, CSRC supports the development and implementation of grand challenging projects in natural science and engineering where computational modeling and simulation play a key role. CSRC also encourages its members to engage in the development of computational algorithms and software. As of December 2016, CSRC has recruited 45 faculty members, 3 engineers, 39 associate members, 111 postdoctoral fellows and 92 students. With its talented research staff, CSRC has established the following seven divisions: Simulation of Physical Systems, Quantum Physics and Quantum Information, Materials and Energy, Complex Systems, Applied and Computational Mathematics, Mechanics, and Algorithms. In research performance, CSRC has published 300 papers, organized 12 academic conferences and workshops, 6 tutorials, 13 colloquiums on scientific frontiers, and 123 CSRC seminars. CSRC has also forged partnerships with many prestigious universities and research institutions around the world. ABOUT CSRC 01-02

4 中心组织构架 ORGANIZATION

5 学术委员会成员 MEMBERS OF ACADEMIC COMMITTEE 领域 Field 姓名 Name 单位 Institute 物理 Physics 孙昌璞 ( 主席 ) Chang-Pu Sun (Chair) 贺贤土 Xian-Tu He 王鼎盛 Ding-Sheng Wang 陶瑞宝 Rui-Bao Tao 张肇西 Zhao-Xi Zhang 朱邦芬 Bang-Fen Zhu 赵宪庚 Xian-Geng Zhao 赵光达 Guang-Da Zhao 邢定钰 Ding-Yu Xing 郑杭 Hang Zheng 李树深 Shu-Shen Li 向涛 Tao Xiang 赵政国 Zheng-Guo Zhao 林海青 Hai-Qing Lin 朱诗尧 Shi-Yao Zhu 游建强 Jian-Qiang You 北京计算科学研究中心 Beijing Computational Science Research Center 北京应用物理与计算数学研究所 Institute of Applied Physics and Computational Mathematics, CAEP 中国科学院物理研究所 Institute of Physics, CAS 复旦大学 Fudan University 中国科学院理论物理研究所 Institute of Theoretical Physics, CAS 清华大学 Tsinghua University 中国工程院 Chinese Academy of Engineering 北京大学 Peking University 南京大学 Nanjing University 上海交通大学 Shanghai Jiao Tong University 中国科学院半导体研究所 Institute of Semiconductors, CAS 中国科学院物理所 Institute of Physics, CAS 中国科学技术大学 University Of Science And Technology Of China 北京计算科学研究中心 Beijing Computational Science Research Center 北京计算科学研究中心 Beijing Computational Science Research Center 北京计算科学研究中心 Beijing Computational Science Research Center ABOUT CSRC 03-04

6 续表 领域 Field 姓名 Name 单位 Institute 化学与生物物理 Chemistry & Biophysics 材料科学 Materials Science 来鲁华 Lu-Hua Lai 李隽 Jun Li 陈润生 Run-Sheng Chen 汤雷翰 Lei-Han Tang 欧阳颀 Qi Ouyang 邵久书 Jiu-Shu Shao 张希 Xi Zhang 杨学明 Xue-Ming Yang 魏苏淮 Su-Huai Wei 刘焕明 Woon-Ming Lau 高世武 Shiwu Gao 祝世宁 Shi-Ning Zhu 北京大学 Peking University 清华大学 Tsinghua University 中国科学院生物物理研究所 Institute of Biophysics, CAS 北京计算科学研究中心 Beijing Computational Science Research Center 北京大学 Peking University 北京师范大学 Beijing Normal University 清华大学 Tsinghua University 中国科学院大连化学物理所 Dalian Institute of Chemical Physics, CAS 北京计算科学研究中心 Beijing Computational Science Research Center 北京计算科学研究中心 Beijing Computational Science Research Center 北京计算科学研究中心 Beijing Computational Science Research Center 南京大学 Nanjing University

7 领域 Field 姓名 Name 单位 Institute 力学 Mechanics 数学 Mathematics 计算科学 Computational Science 李家春 Jia-Chun Li 白以龙 Yi-Long Bai 符松 Song Fu 罗礼诗 Li-Shi Luo 崔俊芝 Jun-Zhi Cui 张平文 Ping-Wen Zhang 江松 Song Jiang 李大潜 Da-Qian Li 袁亚湘 Ya-Xiang Yuan 杜强 Qiang Du 张智民 Zhi-Min Zhang 王奇 Qi Wang 钱德沛 De-Pei Qian 中国科学院力学研究所 Institute of Mechanics, CAS 中国科学院力学研究所 Institute of Mechanics, CAS 清华大学 Tsinghua University 北京计算科学研究中心 Beijing Computational Science Research Center 中国科学院数学与系统科学研究院 Academy of Mathematics and Systems Science, CAS 北京大学 Peking University 北京应用物理与计算数学研究所 Institute of Applied Physics and Computational Mathematics, CAEP 复旦大学 Fudan University 中国科学院数学与系统科学研究院 Academy of Mathematics and Systems Science, CAS 北京计算科学研究中心 Beijing Computational Science Research Center 北京计算科学研究中心 Beijing Computational Science Research Center 北京计算科学研究中心 Beijing Computational Science Research Center 中山大学 Sun Yat-sen University ABOUT CSRC 05-06

8 PEOPLE 人员情况 其中 : 中国科学院院士 :2 人 国家 千人计划 入选者 :15 人 国家 青年千人计划 入选者 :18 人 研究生 92 STUDENTS 博士后 111 POSTDOCTORAL FELLOWS 客座教授 39 特聘副研究员 5 行政科辅人员 15 SUPPORTING STAFF 讲座教授 18 CHAIR PROFESSORS 特聘研究员 22 ASSISTANT PROFESSORS ASSOCIATE MEMBERS 工程师 3 ENGINEERS RESEARCH ASSISTANT PROFESSORS 更多信息请浏览 For More Information:

9 物理系统模拟研究部 SIMULATION OF PHYSICAL SYSTEMS DIVISION 林海青 ( 国家第二批 " 千人计划 A 类 " 入选者 ) 研究部主任 DIVISION HEAD 研究方向 : 凝聚态物理和计算物理 Hai-Qing Lin Research Interests: Condensed Matter Physics, Computational Physics 特聘研究员 ASSISTANT PROFESSOR 杨文 (2014 年优秀青年基金获得者 ) 研究方向 : 凝聚态物理 Wen Yang Research Interests: Condensed Matter Physics Stefano Chesi ( 国家第五批 " 青年千人计划 " 入选者 ) 研究方向 : 凝聚态物理 Research Interests: Condensed Matter Physics 张东波 ( 国家第五批 " 青年千人计划 " 入选者 ) 研究方向 : 凝聚态物理 Dong-Bo Zhang Research Interests: Condensed Matter Physics 汪玲 ( 国家第七批 " 青年千人计划 " 入选者 ) 研究方向 : 凝聚态物理 Ling Wang Research Interests: Condensed Matter Physics 特聘副研究员 RESEARCH ASSISTANT PROFESSOR Rubem Mondaini 研究方向 : 凝聚态物理 Research Interests: Condensed Matter Physics 博士后 POSTDOCTORAL FELLOW Tilen Cadez Abhishek Kumar 刘卯鑫 任迎辉 Mao-Xin Liu Ying-Hui Ren 罗大卫 李振华 Da-Wei Luo Zhen-Hua Li 张春芳 郑晓军 Chun-Fang Zhang Jin-Chun Li 李进春 Jin-Chun Li 程晨 Chen Cheng 王评 Ping Wang 吴威 Wei Wu 罗智煌 Zhi-Huang Luo 刘伟 Wei Liu 已出站 Previous: 刘宝 Bao Liu 邵慧 Hui Shao 李林虎 Lin-Hu Li 晋力京 Li-Jing Jin 于进 Jin Yu 胡涛 Tao Hu Santanu Sinha Jorge Botana 鲁勇 Yong Lu ABOUT CSRC 07-08

10 博士后 POSTDOCTORAL FELLOW 已出站 Previous: 赖文喜 Wen-Xi Lai 李艳陶 Yan-TaoLi 文林 Lin Wen 王怀谦 Huai-Qian Wang 王振华 Zhen-Hua Wang 张书辉 Shu-Hui Zhang 研究生 STUDENT 解亚明 Ya-Ming Xie 屈晋先 Jin-Xian Qu 张艺浩 Yi-Hao Zhang 李健 Jian Li 刘钊 Zhao Liu 邱静 王晓慧 Xiao-Hui Wang 李圣文 Sheng-Wen Li 李响 Xiang Li 刘鼎阳 Ding-Yang Liu 罗思 Si Luo Jing Qiu 研究部助理 ASSISTANT 刘薇 Tel: Ms. Wei Liu Division research focus The main research areas of this division are condensed matter physics and computational physics, with emphasis on solving many-body problems with the state-of-the-art approaches. Currently the division is carrying out the following research: magnetism, superconductivity and novel spin-related phenomena in new materials such as graphene and topological insulator; electron spins in semiconductor quantum dots; theory of spin decoherence in the solid state, coherence protection, and their applications; realistic description of spin-orbit coupling and its effects in semiconductor nano-structures, and the control of transport and long-range spin-spin coupling; stain tunable electronic and phonon properties of low dimensional materials; transport via atomistic molecular dynamics; development of many-body theory and novel simulation techniques.

11 量子物理与量子信息研究部 QUANTUM PHYSICS AND QUANTUM INFORMATION DIVISION 游建强 ( 杰青 / 长江学者 ) 研究部主任 DIVISION HEAD 研究方向 : 量子信息与计算, 凝聚态物理 Jian-Qiang You Research Interests: Quantum Computation and Information, Condensed Matter Physics 讲座教授 CHAIR PROFESSOR 孙昌璞 ( 中国科学院院士 ) 研究方向 : 量子物理 Chang-Pu Sun Research Interests: Quantum Physics 朱诗尧 ( 国家第三批 " 千人计划 A 类 " 入选者 / 中国科学院院士 ) 研究方向 : 量子光学 Shi-Yao Zhu Research Interests: Quantum Optics 特聘研究员 ASSISTANT PROFESSOR 李勇 (2014 年优秀青年基金获得者 ) 研究方向 : 量子物理 赵楠 ( 国家第四批 " 青年千人计划 " 入选者 ) 研究方向 : 凝聚态物理 Yong Li Research Interests: Quantum Information Nan Zhao Research Interests: Condensed Matter Physics 特聘研究员 ASSISTANT PROFESSOR 特聘副研究员 RESEARCH ASSISTANT PROFESSOR 李铁夫 ( 兼职 ) 高 翔 研究方向 : 量子信息与计算 研究方向 : 原子分子物理学 Tie-Fu Li (Part-Time) Research Interests: Quantum Computation and Information Xiang Gao Research Interests: Atomic and Molecular Physics 博士后 POSTDOCTORAL FELLOW Sankar Davuluri Sven Ahrens 张江 张禧征 Pavel Pyshkin 郑强 Qiang Zheng 王艺敏 Yi-Min Wang 胡文晖 Wen-Hui Hu 李睿 Rui Li 李俊 Jun Li Jiang Zhang 周雷鸣 Lei-Ming Zhou 陈予邃 Yu-Sui Chen Xi-Zheng Zhang 苏山河 Shan-He Su 许静平 Jing-Ping Xu PEOPLE 09-10

12 博士后 POSTDOCTORAL FELLOW 研究部助理 ASSISTANT 戴越 Yue Dai 王丹 Dan Wang 袁浩 Hao Yuan 秦伟 Wei Qin 葛力 Li Ge 杨立平 Li-Ping Yang 施李坤 Li-Kun Shi 王欣 Xin Wang 李爱仙 Ai-Xian Li 舒小芳 Xiao-Fang Shu 已出站 Previous: 岳现房 Xian-Fang Yue 张登科 Deng-Ke Zhang 王新全 Xin-Quan Wang 高媛 Tel: Ms. Yuan Gao 张慧琴 ( 院士助理 ) Tel: Dr. Hui-Qin Zhang zhanghq@csrc.ac.cn 王宇清 ( 科研助理 ) Mr. Yu-Qing Wang 研究生 STUDENT 徐磊 冯伟 张科 李杨 Lei Xu Wei Feng Ke Zhang Yang Li 陈亮 陈臻 马宇翰 宋鲁宁 Liang Chen Zhen Chen Yu-Han Ma Lu-Ning Song 李凯 罗晓清 吴思诗 陈劲夫 Kai Li Xiao-Qing Luo Si-Shi Wu Jin-Fu Chen 王逸璞 肖科文 肖大武 杨洪应 Yi-Pu Wang Ke-Wen Xiao Da-Wu Xiao Hong-Ying Yang 董国慧 黄瑶瑶 张全省 Guo-Hui Dong Yao-Yao Huang Quan-Sheng Zhang 刘志海 汤丰 Zhi-Hai Liu Feng Tang 王帅鹏 吴海华 Shuai-Peng Wang Hai-Hua Wu 武晨晟 张国强 Chen-Cheng Wu Guo-Qiang Zhang Division research focus The goal of the research carried out in the Quantum Physics and Quantum Information Division is to address critical issues in quantum science and technology, as well as to contribute as a driving force to the on-going structural reform of science and technology in China. Taking an important role in the field of quantum physics and quantum information, scientists in this Division are aiming at finding cutting-edge solutions to the fundamental problems, establishing new theories and efficient computational methods, and developing novel ideas and techniques related to the emergent quantum technologies.

13 材料与能源研究部 MATERIALS AND ENERGY DIVISION 魏苏淮 ( 国家第十一批 " 千人计划 A 类 " 入选者 ) 研究部主任 DIVISION HEAD 研究方向 : 材料学 Su-Huai Wei Research Interests: Materials Science 讲座教授 CHAIR PROFESSOR 特聘研究员 ASSISTANT PROFESSOR 刘焕明 ( 国家第四批 " 千人计划 A 类 " 入选者 ) 研究方向 : 材料科学, 绿色能源 Woon-Ming Lau Research Interests: Materials Science, Green Energy 刘利民 ( 国家第二批 " 青年千人计划 " 入选者 ) (2014 年优秀青年基金获得者 ) 研究方向 : 材料学 Li-Min Liu Research Interests: Materials Science 姜晶 ( 国家第九批 " 千人计划 B 类 " 入选者 ) 研究方向 : 新能源与核能 管鹏飞 ( 国家第五批 " 青年千人计划 " 入选者 ) 研究方向 : 材料学 Jiang Jing Research Interests: New Energy and Nuclear Peng-Fei Guan Research Interests: Materials Science 高世武 ( 国家第十批 " 千人计划 A 类 " 入选者 ) 研究方向 : 凝聚态, 计算物理 Shiwu Gao Research Interests: Condensed Matter, Computational Physics 张妍宁 ( 国家第五批 " 青年千人计划 " 入选者 ) 研究方向 : 表面科学 Yan-Ning Zhang Research Interests: Surface Science 博士后 POSTDOCTORAL FELLOW 黄 兵 ( 国家第六批 " 青年千人计划 " 入选者 ) 研究方向 : 凝聚态物理 胡麟 Lin Hu 杨竞秀 Jing-Xiu Yang Bing Huang Research Interests: Condensed Matter Physics 王建峰 Jian-Feng Wang 钟鑫 Xin Zhong 特聘副研究员 RESEARCH ASSISTANT PROFESSOR 王利近 林恒福 Li-Jin Wang 苏锐 Heng-Fu Lin 陶红帅 胡淑贤 研究方向 : 计算锕系化学, 计算 f 电子材料 Rui Su 高飞 Fei Gao Hong-Shuai Tao 彭枫 Feng Peng Shu-Xian Hu Research Interests: Computational actinides, Computational materials involving f elements PEOPLE 11-12

14 博士后 POSTDOCTORAL FELLOW 研究部助理 ASSISTANT 王达 杨懿 Da Wang Yi Yang 尚宝双 宋文雄 Bao-Shuang Shang Wen-Xiong Song 张鹏 康雷 Peng Zhang Lei Kang Yasunori Yamada 郭素晗 Tel: Ms. Su-Han Guo 已出站 Previous: 曹腾飞 耿巍 Teng-Fei Cao Wei Geng 唐振坤 庞卫卫 Zhen-Kun Tang Wei-Wei Pang 郑超 Chao Zheng 研究生 STUDENT 童传佳 闻波 朱亚楠 胡奇 Chuan-Jia Tong Bo Wen Ya-Nan Zhu Qi Hu 郭盼 詹浩然 王善鹏 尹骏闻 Pan Guo Hao-Ran Zhan Shan-Peng Wang Jun-Wen Yin 张乐 Le Zhang 刘伟伟 Wei-Wei Liu 吴羽轩 李金玲 Jin-Ling Li 韦延查 Yan-Cha Wei 张珊 已毕业 Graduated: 李希波 Xi-Bo Li 殷文金 吴建 Jian Wu Wen-Jing Yin Yu-Xuan Wu Shan Zhang 柴子巍 刘琪 Zi-Wei Chai Qi Liu Division research focus This division focuses on exploring novel functional materials for mechanical, electronic, optoelectronic and energy related applications and unraveling their underlying physics and chemical process. We perform quantum mechanical calculations and beyond to test fundamental theories by using high performance computers and provide useful insights, fresh perspective and new design principles to accelerate the scientific discovery of innovative functional materials.

15 复杂系统研究部 COMPLEX SYSTEMS DIVISION 汤雷翰 ( 国家第四批 " 千人计划 A 类 " 入选者 ) 研究部主任 DIVISION HEAD 研究方向 : 统计物理, 计算物理, 生物物理 Lei-Han Tang Research Interests: Statistical Physics, Computational Physics, Biophysics 讲座教授 CHAIR PROFESSOR 特聘研究员 ASSISTANT PROFESSOR 单一兵 ( 国家第九批 " 千人计划 B 类 " 入选者 ) 研究方向 : 计算生物物理 喻进 ( 国家第二批 " 青年千人计划 " 入选者 ) 研究方向 : 生物物理 Yi-Bing Shan Research Interests: Computational Biophysics Jin Yu Research Interests: Computational Biophysics Hugues Chaté ( 国家第十一批 " 千人计划 B 类 " 入选者 ) 研究方向 : 理论 / 统计物理 刘海广 ( 国家第五批 " 青年千人计划 " 入选者 ) 研究方向 : 计算生物学 Research Interests: Theoretical/Statistical Physics Hai-Guang Liu Research Interests: Computational Biology 曹建树 ( 国家第十一批 " 青年千人计划 B 类 " 入选者 ) 研究方向 : 物理化学 徐辛亮 ( 国家第六批 " 青年千人计划 " 入选者 ) 研究方向 : 软物质物理 Jian-Shu Cao Research Interests: Physical Chemistry Xin-Liang Xu Research Interests: Soft matter physics 博士后 POSTDOCTORAL FELLOW 张继强 Ji-Qiang Zhang 柯谱 Pu Ke 沈翔瀛 Xiang-Ying Shen Kyle Welch 亓婉铭 许晏 Wan-Ming Qi Yan Xu 王锡朋 王庭 Xi-Peng Wang Ting Wang 张博凯 郭硕 Bo-Kai Zhang Shuo Guo PEOPLE 13-14

16 研究生 STUDENT 时盈晨 Ying-Chen Shi 王寿文 Shou-Wen Wang 戴立强 Li-Qiang Dai 龙春红 Chun-Hong Long 黄岚青 Lan-Qing Huang 王洋 Yang Wang 王鸿霄 Hong-Xiao Wang 鄂超 Chao E 李选选 Xuan-Xuan Li 研究部助理 ASSISTANT 王思宁 Tel: Ms. Si-Ning Wang wangsining@csrc.ac.cn 鄢慧玲 ( 项目助理 ) Tel: Ms. Hui-Ling Yan yanhuiling@csrc.ac.cn Division research focus The research focus of the Complex Systems Lab at CSRC is the development and application of methods of statistical physics in the treatment of complex physical and biological phenomena. We are particularly interested in the construction and analysis of simple yet quantitative models that expose the key factors responsible for the system s functionality and behavior. Current research topics include stochastic processes arising from the cell, fluctuation phenomena, molecular dynamics simulation of enzymatic reactions, molecular motors and transcriptional machinery, multiscale modeling and algorithmic development. We seek close collaboration with domestic and overseas research groups and institutions in the area of single-molecule and single cell imaging, metabolic regulation, bioinformatics, advanced computational methods and nonequilibrium statistical physics.

17 应用与计算数学研究部 APPLIED AND COMPUTATIONAL MATHEMATICS DIVISION 杜 强 ( 国家第六批 " 千人计划 B 类 " 入选者 ) 研究部主任 DIVISION HEAD 研究方向 : 应用数学, 计算数学 Qiang Du Research Interests: Applied Mathematics, Scientific Computing 讲座教授 CHAIR PROFESSOR 张智民 ( 国家第七批 " 千人计划 A 类 " 入选者 ) 研究方向 : 计算数学 Zhi-Min Zhang Research Interests: Computational Mathematics 王奇 ( 国家第十批 " 千人计划 A 类 " 入选者 ) 研究方向 : 应用数学 Qi Wang Research Interests: Applied Mathematics Martin Stynes ( 国家第五批 " 外专千人计划 " 入选者 ) 研究方向 : 计算数学 Research Interests: Computational Mathematics 特聘研究员 ASSISTANT PROFESSOR 明炬 ( 国家第二批 " 青年千人计划 " 入选者 ) 研究方向 : 计算数学 Ju Ming Research Interests: Computational Mathematics 张继伟 ( 国家第六批 " 青年千人计划 " 入选者 ) 研究方向 : 应用数学 Ji-Wei Zhang Research Interests: Applied Mathematics 蔡勇勇 ( 国家第十二批 " 青年千人计划 " 入选者 ) 研究方向 : 计算数学 Yong-Yong Cai Research Interests: Computational Mathematics 胡广辉 ( 国家第十二批 " 青年千人计划 " 入选者 ) 研究方向 : 应用数学 Qi Wang Research Interests: Applied Mathematics 博士后 POSTDOCTORAL FELLOW 黄朝宝 周建伟 龚跃政 杜宇 Chao-Bao Huang Jian-Wei Zhou Yue-Zheng Gong Yu Du 张未 秦瑞斌 王疆兴 唐兴栋 Wei Zhang Rui-Bin Qin Jiang-Xing Wang Xing-Dong Tang PEOPLE 15-16

18 博士后 POSTDOCTORAL FELLOW 苏春梅 Chun-Mei Su 安静 Jing An 卢键方 Jian-Fang Lu 李翔 Xiang Li 董海霞 Hai-Xia Dong 卞磊 Lei Bian 孔慧慧 Hui-Hui Kong Youngmin Oh 时华良 Hua-Liang Shi 李筱光 Xiao-Guang Li 孟祥云 Xian-Yun Meng 李晓 Xiao Li 王燕 Yan Wang 易雯帆 Wen-Fan Yi Vahid Reza Hosseini Stephen Russell 已出站 Previous: 陈震 黎文磊 Zhen Chen Wen-Lei Li 杨小刚 曹外香 Xiao-Gang Yang Wai-Xiang Cao 彭璐 Lu Peng 研究部助理 ASSISTANT 王思宁 Tel: Ms. Si-Ning Wang 鄢慧玲 ( 项目助理 ) Tel: Ms. Hui-Ling Yan yanhuiling@csrc.ac.cn 研究生 STUDENT 孙琪 梁宏 刘焱 王闵萱萱 Qi Sun Hong Liang Yan Liu Min-Xuan-Xuan Wang 刘建辉 王雪 张倩 闫永贵 Jian-Hui Liu Xue Wang Qian Zhang Yong-Gui Yan 马贤忠 李丹 刘晓慧 马冠球 Xian-Zhong Ma Dan Li Xiao-Hui Liu Guan-Qiu Ma 景晓波 杨志鹏 马广龙 王丽修 Xiao-Bo Jing Zhi-Peng Yang Guang-Long Ma Li-Xiu Wang 马苏娜 李晨 王淼 赵玉璨 Su-Na Ma Chen Li Miao Wang Yu-Can Zhao Division research focus The research of the applied mathematics lab covers a broad spectrum of basic research topics of applied and computational mathematics such as numerical analysis and numerical partial differential equations, to interdisciplinary research topics of mathematical modeling and scientific computing such as uncertainty quantification and flow control. Much of the ongoing and planned research places emphasis on the development of fundamental mathematical concepts and innovative numerical algorithms towards the mathematical analysis, multiscale and stochastic modeling and simulations of problems in fluid and solid mechanics, atomic and soft matter physics, biological and materials sciences, data and image analysis, and other application domains.

19 力学研究部 MECHANICS DIVISION 罗礼诗 ( 国家第七批 " 千人计划 B 类 " 入选者 ) 研究部主任 DIVISION HEAD 研究方向 : 非平衡和复杂流体 Li-Shi Luo Research Interests: Non-equilibrium and Complex Fluids 特聘研究员 ASSISTANT PROFESSOR 邓小龙 研究方向 : 流体力学, 工程学 Xiao-Long Deng Research Interests: Fluid Mechanics, Engineering 杨晓帆 ( 国家第六批 " 青年千人计划 " 入选者 ) 研究方向 : 力学 Xiao-Fan Yang Research Interests: Mechanics 丁阳 ( 国家第六批 " 青年千人计划 " 入选者 ) 研究方向 : 生物力学 Yang Ding Research Interests: Biomechanics 特聘副研究员 RESEARCH ASSISTANT PROFESSOR 博士后 POSTDOCTORAL FELLOW 李书杰研究方向 : 力学 Shu-Jie Li Research Interests: Mechanics 贾晨 王亮 Chen Jia Liang Wang 符凯 宋加雷 Kai Fu Jia-Lei Song Shah Mohammed Abdul Khader 李维东 研究方向 : 流体力学 Wei-Dong Li Research Interests: Fluid Mechanics PEOPLE 17-18

20 研究生 STUDENT 赵伟峰 Wei-Feng Zhao 顾超 Chao Gu 明廷玉 Ting-Yu Ming 谢鹏 Peng Xie 王雅鹏 Ya-Peng Wang 陶亮 Liang Tao 蒋灵杰 Ling-Jie Jiang 何京松 Jing-Song He 王雅 Ya Wang 张骥 Ji Zhang 已毕业 Graduated: 白晓 Xiao Bai 研究部助理 ASSISTANT 范颖 Tel: Ms. Ying Fan Division research focus The research focus of the Division of Mechanics is computational mechanics in its broadest sense, which may involve solids, fluids, soft matter, and their interfaces, with a particular interest in multi-scale and multi-physics theories and methodologies across macro-, meso-, and micor-scales. Computational mechanics requires physical modeling, mathematical analysis, and numerical algorithms with a specific emphasis on using modern computer architectures to perform challenging large-scale scientific computations for systems of great significance in science and engineering.

21 计算方法研究部 ALGORITHMS DIVISION 蔡 伟 研究部主任 DIVISION HEAD 研究方向 : 计算方法 Wei Cai Research Interests: Computation Algorithms 特聘研究员 ASSISTANT PROFESSOR 特聘副研究员 RESEARCH ASSISTANT PROFESSOR 任志勇 ( 国家第四批 " 青年千人计划 " 入选者 ) (2013 年优秀青年基金获得者 ) 研究方向 : 计算方法 Chi-Yung Yam Research Interests: Computation Algorithms 陈名扬研究方向 : 计算化学 Ming-Yang Chen Research Interests: Computational Chemistry 工程师 ENGINEER 陈丽贞 胡自玉 方向 : 高性能并行计算 方向 : 材料化学 Li-Zhen Chen Interests: High Performance Parallel Computing Zi-Yu Hu Interests: Material Chemistry 助理工程师 ASSISTANT ENGINEER 博士后 POSTDOCTORAL FELLOW 汪鹏飞方向 : 并行计算软件 Peng-Fei Wang Interests: Parallel Computing Software 王汝林 Ru-Lin Wang 庞国飞 Guo-Fei Pang Ramón Maturana 赵璇 Xuan Zhao 杨朝巽 Chou-Hsun Yang Sateesh Bandaru Saranya Govindarajan Adriano Sanchez 研究生 STUDENT Ivi Tsantili 卜伟平 Wei-Ping Bu 吴海静 Hai-Jing Wu 宋博文 Bo-Wen Song 武晓燕 Xiao-Yan Wu 毕福珍 Fu-Zhen Bi 研究部助理 ASSISTANT 范颖 Tel: Ms. Ying Fan fanying@csrc.ac.cn Division research focus Computation Algorithms Division focuses on the development of new advanced algorithms, the support on algorithms and software, and the management of high performance computing facility for the computational science research in CSRC. PEOPLE 19-20

22 客座教授 ASSOCIATE MEMBERS 包维柱 新加坡国立大学 蔡巍 美国斯坦福大学 Wei-Zhu Bao National University of Singapore, Singapore Wei Cai Stanford University, USA Jose Manuel Pereira Carmelo 葡萄牙米尼奥大学 University of Minho, Portugal Eduardo Filipe Vieira de Castro 葡萄牙里斯本技术大学 Technical University of Lisbon, Portugal 常凯 Kai Chang 中国科学院半导体研究所 Institute of Semiconductors, CAS, China Ricardo Assis Guimaraes Dias 葡萄牙阿威罗大学 University of Aveiro, Portugal 郭照立 Zhao-Li Guo 华中科技大学 Huazhong University of Science and Technology, China Alex Hanson 挪威科技大学 Norwegian University of Science and Technology, Norway 黄忠兵 Zhong-Bing Huang 湖北大学 Hubei University, China Henrik Johannesson 瑞典哥德堡大学 University of Gothenburg, Sweden 鞠立力 Li-Li Ju 美国南卡罗莱纳大学 University of South California, USA George Karniadakis 美国布朗大学 Brown University, USA 刘锋 美国犹他大学 吕刚 美国加利福尼亚州立大学北岭分校 Feng Liu University of Utah, USA Gang Lu California State University Northridge, USA 罗洪刚 兰州大学 马琰铭 吉林大学 Hong-Gang Luo Lanzhou University, China Yan-Ming Ma Jilin University, China Peter Markowich 英国剑桥大学 University of Cambridge, UK 苗茂生 Mao-Sheng Miao 美国加州大学圣塔芭芭拉分校 University of California, Santa Barbara, USA Henri Orland 法国新能源与原子能委员会 French Alternative Energies and Atomic Energy Commission, France 任维清 Wei-Qing Ren 新加坡国立大学 National University of Singapore, Singapore

23 Pedro Domingos Sacramento 葡萄牙里斯本技术大学 Technical University of Lisbon, Portugal Anders Sandvik 美国波士顿大学 Boston University, USA 台雪成 Xue-Cheng Tai 挪威伯尔根大学 University of Bergen, Norway Gilberto Teobaldi 英国利物浦大学 The University of Liverpool, UK Vitor Joao Rocha 葡萄牙里斯本技术大学 王浩斌 美国科罗拉多大学丹佛分校 Vieira Technical University of Lisbon, Portugal Hao-Bin Wang University of Colorado Denver, USA 谢灿 北京大学 雍稳安 清华大学 Can Xie Peking University, China Wen-An Yong Tsinghua University, China 于挺 美国斯蒂文斯理工学院 袁声军 荷兰奈梅亨大学 Ting Yu Stevens Institute of Thchnology, USA Sheng-Jun Yuan Radboud University Nijmegen, Netherlands 张瑞勤 香港城市大学 张培鸿 美国纽约州立大学布法罗分校 Rui-Qin Zhang City University of Hong Kong Pei-Hong Zhang University at Buffalo, USA 赵宏凯 美国加利福尼亚大学欧文分校 赵纪军 大连理工大学 Hong-Kai Zhao University of California, Irvine, USA Ji-Jun Zhao Dalian University of Technology, China 周昌松 Chang-Song Zhou 香港浸会大学 Hong Kong Baptist University M. Suhail Zubairy 美国德克萨斯农工大学 Texas A&M University, USA PEOPLE 21-22

24 行政管理及辅助人员 ADMINISTRATIVE & SUPPORTTING STAFF 部门 / 职务 Position 中心主任 人员 Name 林海青 联系方式 Contact Director 中心主任助理 / 行政秘书 Hai-Qing Lin 杨娟 yangjuan@csrc.ac.cn Director Assistant Juan Yang 综合办公室主任 General Office, Head 陈蜀勇 Shu-Yong Chen chenshuyong@csrc.ac.cn 综合办助理 General Office, Assistant 吴玉 Yu Wu wuyu@csrc.ac.cn 综合办助理 General Office, Assistant 贺蜜 Mi He hemi@csrc.ac.cn 财务处处长 Financial Office, Head 郭长虹 Chang-Hong Guo guochonghang@csrc.ac.cn 财务助理 Financial Office, Assistant 张曦予 Xi-Yu Zhang zhangxiyu@csrc.ac.cn 出纳 Financial Office, Assistant 姜琪 Qi Jiang jaingqi@csrc.ac.cn 科研事务办公室主任 Research Administration Office, Head 焦明晖 Ming-Hui Jiao mhjiao@csrc.ac.cn 科研办助理 /IT 管理员 Research Administration Office, Computer Technician 张巍 Wei Zhang zhangwei@csrc.ac.cn 更多信息请浏览 For More Information:

25 RESEARCH 科研亮点 HIGHLIGHTS DEPHASING DUE TO NUCLEAR SPINS IN LARGE-AMPLITUDE EDSR 25 PROBINGLOCALIZATION-DELOCALIZATION IN DISORDERED ISOLATED FERMIONIC SYSTEMS OUT-OF-EQUILIBRIUM 26 A TENSOR PRODUCT STATE APPROACH TO SPIN-1/2 QUARE J 1 -J 2 ANTIFERROMAGNETIC HEISENBERG ODEL: Evidence For Deconfined Quantum Criticality HIDDEN QUANTUM MIRAGE BY NEGATIVE REFRACTION IN SEMICONDUCTOR P-N JUNCTIONS PHOTOELECTRIC CONVERTERS WITH QUANTUM COHERENCE 30 MAGNON KERR EFFECT IN A STRONGLY COUPLED CAVITY-MAGNON SYSTEM 32 METALLIC GLASS AS HIGH PERFORMANCE CATALYST FOR HYDROGEN PRODUCTION 34 RESEARCHS REVEAL THE ORIGIN OF HIGH H EVOLUTION ACTIVITY OF SINGLE PLATINUM CATALYSTS ON NITROGEN-DOPED GRAPHENE UNCOVER THE EFFECTIVE CONFINEMENT OF LITHIUM-POLYSULFIDES AND ENHANCED REACTION KINETICS OF SULFUR ON MONOXIDE@CARBON HOLLOW NANOSPHERES TWO-DIMENSIONAL SIS LAYERS ARE PREDICTED TO HAVE SUPERB ELECTRONIC AND OPTOELECTRONIC PROPERTIES ORIGIN OF THE PUZZLING DIFFUSION BEHAVIORS OF CU AND AG IN SEMICONDUCTORS ARE UNRAVELED DISCOVER HIDDEN DISSIPATION FROM TRAJECTORY MEASUREMENT 41 DIFFUSION OF ELLIPSOIDS IN BACTERIAL SUSPENSIONS 42 TOO MUCH REGULARITY MAY FORCE TOO MUCH UNIQUENESS 43 OPTIMIZATION-BASED SHRINKING DIMER METHOD FOR FINDING TRANSITION STATES EFFICIENT SPECTRAL ELEMENT METHODS FOR EIGENVALUE PROBLEMS OF THE SCHRÖDINGER OPERATOR WITH AN INVERSE SQUARE POTENTIAL ENERGY QUADRATIZATION--A NEW TECHNIQUE FOR DISSIPATIVE PARTIAL DIFFERENTIAL EQUATION SYSTEMS QUANTUM MECHANICAL MODELING OF NANOSCALE LIGHT EMITTING DIODES RESEARCH HIGHLIGHTS 23-24

26 DEPHASING DUE TO NUCLEAR SPINS IN LARGE-AMPLITUDE EDSR Electric manipulation of spins in quantum dots can be achieved using Electric Dipole Spin Resonance (EDSR). The local control and the fast timescales allowed by EDSR might prove decisive advantages with respect to alternative approaches for single-spin manipulation. Therefore, this technique may become a cornerstone in complex architectures of many quantum dots, which are a promising platform to implement quantum information processing [1]. To further improve the performance of EDSR, it is necessary to characterize dominant dephasing mechanisms. An especially interesting limit is the strong electric drive regime, which was recently achieved experimentally [2, 3] and allows to further reduce the spin manipulation times. However, the main sources of noise are still poorly understood in this regime. A recent References [1] D. Loss and D. P. DiVincenzo, Phys. Rev. A 57, 120 (1998). [2] J.W. G. van den Berg, et al., Phys. Rev. Lett. 110, (2013). [3] J. Yoneda, et al., Phys. Rev. Lett. 113, (2014). [4] S. Chesi, L.-P. Yang, and D. Loss, Dephasing due to Nuclear Spins in Large- Amplitude Electric Dipole Spin Resonance, Phys. Rev. Lett. 116, (2016), (pub. 12 February 2016). DOI: / PhysRevLett investigation [4], involving Stefano Chesi and Li-Ping Yang of CSRC and Daniel Loss from Basel University, has developed a comprehensive theory of dephasing caused by nuclear spins in EDSR, revealing new surprising features which appear in the strong-drive regime. Nuclear spins are known for about 10 years as a dominant source of dephasing in quantum dots, but the general understanding has been that nuclear noise perpendicular to the direction of the external magnetic field has a negligible effect. On the other hand, the results of Ref. [4] show that the transverse nuclear noise becomes increasingly more effective at large drive strength, and eventually dominates over the longitudinal nuclear fluctuations. The presence of strong transverse noise causes qualitative and quantitative changes in the observed behavior of dephasing, which are in agreement with experiments. In fact, the theory developed in [4] has allowed to explain the decay of Rabi oscillation observed in recent EDSR experiments performed in Delft [2] and the University of Tokyo [3], which reached for the first time the strong drive regime. Despite the additional noise from transverse nuclear fields, EDSR remains a promising technique. As shown in [4], increasing the drive strength is always beneficial for accurate spin manipulation because the shorter operation time more than compensates the reduced coherence time. Fig. 1. Comparisons of EDSR theory [4] and experiments [2, 3]. (a): Fit of the Rabi oscillations from [2]. (b): Extracted ratio of the amplitude of the EDSR-induced motion δr and the quantum dot size δx. Bottom panels: comparison of the theoretical [4] and experimental [3] Chevron pattern of the Rabi oscillations, obtained at large drive strength.

27 PROBINGLOCALIZATION- DELOCALIZATION IN DISORDERED ISOLATED FERMIONIC SYSTEMS OUT-OF- EQUILIBRIUM When isolated quantum systems are taken out of equilibrium, its dynamics can be described by a time evolution which is unitary, unlike classically chaotic systems. The conditions that lead these systems to thermalize and the information regarding its initial preparations to be lost over the course of its evolution can be seen as result of the dephasing in the dynamics of the coherence between the eigenstates. Its mathematical basic grounds were fundamented in what we call nowadays as the Eigenstate Thermalization Hypothesis (ETH) [1, 2] and it became clear that interactions between the constituents of the system are essential in the thermalization mechanism. On the other hand, much attention has also been given to another aspect that may, in fact, prevent thermalization. When disorder comes into play an isolated quantum system can experience a halting of thermalization and, ultimately, localization takes place. This localization is manifest in the absence of mass transport and it can be seen as a generalization of the famous Anderson localization phenomenon when interactions are included. Several numerical studies have shown this localization in the presence of interactions [3], which we dub as many-body localization (MBL), and also a handful number of experiments [4] have also tackled it. In the latter, the analyzed quantum system is consisted of atoms trapped in a potential generated by laser beams in an optical lattice. By introducing disorder on the onsite energy levels one can emulate the physics of the Anderson model with interactions which can be tuned in a controllable fashion. The most common way to identify this localization (and the associated lack of thermalization) is to follow the dynamical properties of a carefully prepared quantum system. Specifically, experiments in optical lattices employ high-fidelity preparation of initial states whose properties are well known, as for example, by confining the atoms in certain regions of the trapping environment. By measuring how the information of the initial prepared state is preserved for long-times after the release of this constraint one is able to identify the regimes where disorder is sufficient to lead to the MBL phenomenon. This has been shown to be the case experimentally and numerically when dealing with disorder as mathematically interpreted as a random scalar potential. can also display localization as is observed in the random scalar potential case. In a recent publication [5], Chen Cheng and Rubem Mondaini from CSRC have investigated one of the first evidences of the interplay between interactions and a random vector potential in a quasi-one dimensional system. Specifically they tackled the problem of localization and thermalization in a triangular ladder (see cartoon in Fig. 1(a)) which hosts interacting spinless fermions whose flux per triangular plaquette is chosen at random within an uniform distribution with amplitude Φ, signifying the disorder amplitude. The actual On the other hand, the latest advancements in atomic control and manipulation in optical lattices has allowed the emulation of a vector potential in these systems via the exploration of the internal degrees of freedom of these atoms, that generates an effective synthetic lattice in larger dimensions. This immediately raises the question of how a generic closed quantum system subjected to a random vector potential RESEARCH HIGHLIGHTS 25-26

28 Hamiltonian reads, References [1] Quantum statistical mechanics in a closed system, J. M. Deutsch, Phys. Rev. A (1991) [2] Chaos and quantum thermalization, M. Srednicki, Phys. Rev. E 50, 888 (1994) [3] Many-body localization and thermalization in disordered Hubbard chains, R. Mondaini and M. Rigol, Phys. Rev. A 92, (2015). [4] Observation of many-body localization of interacting fermions in a quasirandom optical lattice, M. Schreiber, S. S. Hodgman, P. Bordia, Henrik P.Lüschen, M. H Fischer, R. Vosk, E. Altman, U. Schneider, and I. Bloch, Science 349, (2015). [5] Many-body delocalization with random vector potentials, Chen Cheng and Rubem Mondaini, Phys. Rev. A 94, (2016). Fig. 1. Relaxation dynamics of the imbalance in the disordered environment for L = 18 and different interactions strengths V with the largest possible disorder Φ = 2π. The amplitude of the coherent fluctuations around the equilibrium value (dashed lines) for small times is inversely proportional to the value of V. (b) diagonal ensemble (DE) results (which represent the infinite time average of a given observable) of the same quantity for V = 0.1; (inset) shows the finite size scaling of the DE prediction at the largest disorder strength showing that in the thermodynamic limit the initial charge density wave information is lost in all cases. Nevertheless, it is still an open question to understand whether the delocalization with random vector potentials still survives when including also random scalar potentials. This is an ongoing research being currently investigated at CSRC. where and represent the hopping amplitudes, the magnitude of the nearest neighbor inter-site interactions and the fluxes associated with the site-dependent disordered vector potential. In the absence of interactions, this system is known to display localization (à la Anderson) for all energies away from singular points in the density of states, as in the random flux model. This is referred as marginal Anderson localization. To probe whether this localization survives the effect of interactions, as in the experiments, we initially prepare this quantum system in a particular state by allowing the atomic occupancy only in sites in one of the chains that compose the ladder:, which represents a fully formed charge density wave. An observable that quantifies this initial information is called the mass imbalance which measures the different occupancies in even and odd sites of the lattice. By tracking whether the initial information is preserved or not after long time evolution, one can unquestionably specify whether localization takes place or not. In Fig. 1(a), we display the time dependence of the average mass imbalance for the largest possible disorder amplitude and different values of the interaction. For the proposed initial state, the initial value of the imbalance is 1 and we see that it eventually decays, equilibrating to values close to 0. To make sure that all the initial information is lost over the course of the time evolution, we systematically check the finite size effects of the infinite time-average (often called diagonal ensemble - DE) of the imbalance in the inset of panel (b). In the thermodynamical limit, it is clear that all the initial information is completely lost even for values of the interactions of the order of 2% of the noninteracting bandwidth. We then summarize by noticing that the random vector potentials although lead to localization for non-interacting particles, delocalization takes place when interactions are included, no matter how strong is the disorder associated with the vector potentials. This is an effect completely different from the standard case of random scalar potentials and we expect it to be soon verified in actual optical lattice experiments.

29 A TENSOR PRODUCT STATE APPROACH TO SPIN-1/2 SQUARE J 1 -J 2 ANTIFERROMAGNETIC HEISENBERG MODEL: Evidence For Deconfined Quantum Criticality The ground state phase of spin-1/2 J 1 -J 2 antiferromagnetic Heisenberg model on square lattice around the maximally frustrated regime (J 2 ~ 0.5J 1 ) has been debated for decades. Here we study this model using the cluster update algorithm for tensor product states (TPSs). The ground state energies at finite sizes and in the thermodynamic limit (with finite size scaling) are in good agreement with exact diagonalization study. Through finite size scaling of the spin correlation function, we find the critical point J2 c1 = 0.572(5)J 1 and critical exponents ν = 0.50(8), η s = 0.28(6). In the range of < J 2 /J 1 < 0.6 we find a paramagnetic ground state with exponentially decaying spin-spin correlation. Up to system size, we observe power law decaying dimer-dimer and plaquette-plaquette correlations with an anomalous plaquette scaling exponent η p = 0.24(1) and an anomalous columnar scaling exponent η c = 0.28(1) at J 2 /J 1 = 0.6. These results are consistent with a potential gapless U(1) spin liquid phase. However, since the U(1) spin liquid is unstable due to the instanton effect, a VBS order with very small amplitude might develop in the thermodynamic limit. Thus, the numerical results strongly indicate a deconfined quantum critical point (DQCP) at J 2 c1. Remarkably, all the observed critical exponents are consistent with the J Q model. References : L. Wang, Z.-C. Gu, F. Verstraeten and X.-G. Wen, Tensor-product state approach to spin- 1/2 square J 1 -J 2 antiferromagnetic Heisenberg model: Evidence for deconfined quantum criticality, Physical Review B (2016) Fig. left: A benchmark of ground state energy with the SU(2) symmetric DMRG results on tori and the VMC calculation with one Lanczos projection step on tori at J 2 = 0.5, 0.55, where Dc is the Schmidt number kept in our VMC-tensor renormalization algorithm. Fig. right: The finite size scaling function of C(L/2,L/2), from where we determine the critical point J 2 c1, and spin-correlation length exponent ν and the anomalous spin correlation exponent η s. Fig. left: (a) The largest distance spin-spin correlation as a function of J 2 at L = 8, 12, 16, 24. The same correlations C(L/2,L/2) presented against 1/L in a regular plot (b) and in a log-log plot (c) for various J 2. Fig. right: The modified dimer-dimer correlation C dx * (r, r) (a) and plaquette-plaquette correlation C plq * (r, r) (b) as a function of separation r at J 2 = 0.6 in log-log plots. (c) The valence bond solid order parameters S 2 col and S 2 plq at J 2 = 0.6 as functions of 1/L in log-log plot. The power law decay behaviors are captured by decay exponents 1 + η p = 1.24(1) and 1 + η c = 1.28(1) for the plaquette and columnar VBS order respectively. RESEARCH HIGHLIGHTS 27-28

30 HIDDEN QUANTUM MIRAGE BY NEGATIVE REFRACTION IN SEMICONDUCTOR P-N JUNCTIONS Half a century ago, Veselago [1] proposed the concept of negative refraction for electromagnetic waves: a sharp interface between a medium with positive refractive index and a negative index medium could refocus a diverging pencil of rays to form an image or quantum mirage, similar to the bending of light to create mirages in the atmosphere. In 2007, Cheianov et al. [2] shows that a sharp and specular graphene P-N interface can exhibit anomalous focusing and produce a quantum mirage. This effect has been widely used in theoretical proposals to control charge and/or spin transport for massless Dirac fermions in semiconductors. However, over many years anomalous focusing has not been clearly confirmed in experiments until very recently [3], because of its fragility to the finite width and disorder Fig. 1. Graphene P-N junction in real space (a) and gate-induced shift of the Dirac cones in momentum space (b). The quantum mirage is visible in a sharp P-N junction (c), but is gradually smeared out in a smooth junction (d). Fig. 2. (a) and (b) Response amplitude (Green s function) vs. pump-probe distance R 2 R 1 in (a) sharp or (b) smooth graphene P-N junctions. One slice (blue dashed line) of the contour is shown as the black solid lines in the lower panel. The dashed lines in the lower panel of (b) include on-site disorder of different strengths ξ inside the junction. of the P-N interface [see Fig. 1(c) and (d)]. References [1] V. G. Veselago, Sov. Phys. Usp. 10, 509 (1968). [2] V. V. Cheianov, V. Fal ko, and B. L. Altshuler, Science 315, 1252 (2007). [3] G.-H. Lee, G.-H. Park, and H.-J. Lee, Nat. Phys. 11, 925 (2015); Shaowen Chen et al., Science 353, 1522 (2016). [4] Shu-Hui Zhang, Jia-Ji Zhu, Wen Yang, Hai-Qing Lin, and Kai Chang, Phys. Rev. B 94, (2016). Recently, Wen Yang and Haiqing Lin s group in CSRC in collaboration with Kai Chang s group in the Institute of Semiconductors, CAS proposed a new interference phenomenon observable in a wide range of semiconductor P-N junctions [4]. Compared with the interface-induced anomalous focusing, this phenomenon enjoys two distinguishing features [see Fig. 2(a) and (b)]. First, it originates from the symmetry of the Fermi surfaces of the constituent materials, so it is insensitive to the details of the interface, such as the width, potential profile, and even disorder. Second, it does not produce a visible quantum mirage, but instead can be detected as a distance-independent response across the P-N interface, in sharp contrast to the nearly universal 1/R (d 1)/2 decay with distance R of the response in d-dimensional uniform systems. The predicted phenomenon could dramatically enhance many response properties in various semiconductors. The recently fabricated P-N junctions in 2D semiconductors provide ideal platforms to explore this phenomenon and its applications to dramatically enhance charge and spin transport as well as carrier-mediated long-range correlation between localized magnetic moments.

31 PHOTOELECTRIC CONVERTERS WITH QUANTUM COHERENCE Carnot s theorem states that all real heat engines operating between two heat baths undergo irreversible processes and are less efficient than a reversible heat engine, regardless of the working substance used or the operation details. Numerous studies have attempted to design more efficient heat engines and improve the work extraction when quantum effects come into play 1. Most of quantum thermodynamic studies only emphasized on achieving a conversion efficiency limit, which is inevitably accompanied by vanishing power output 2. More extensive research needs to be conducted regarding the interdependence of efficiency and power for practical applications. Based on the Newton heat transfer law, Curzon and Ahlborn found that the efficiency at maximum power of an endoreversible Carnot heat engine with irreversible heat transfer processes is given by η CA = 1-T c / T h, where T h is the temperature of the heat source and T c is the temperature of the heat sink 3. Other various thermodynamic machines indicate that η CA gives a good approximation for estimating the efficiency at maximum power 4. In particular, Rutten et al. proved that the efficiency at maximum power of a nanosized photoelectric converter can be well predicted by the Curzon and Ahlborn efficiency 5. Only in the case of the strong coupling condition between electron and heat flows and negligible nonradiative effects, can the efficiency more closely approach to η CA. of the thermodynamic analysis show that the quantum coherence is capable of improving the efficiency beyond the limit of a system whose quantum effects are absent. Particularly, the efficiency at maximum power is no longer limited to η CA through the manipulation of An interesting question arises here: might quantum coherence survive stably in nano-electronic systems and help to increase the efficiency at maximum power beyond the bound of the Curzon and Ahlborn efficiency? By considering a three-level quantum dot (QD) in thermal contact with two boson reservoirs, Li et al. confirmed that the interferences of two transitions in a non-equilibrium environment can give rise to non-vanishing steady quantum coherence 6. Noise-induced coherence is capable of breaking the detailed balance condition and enhancing the laser power of a quantum heat engine 7. The efficiency at maximum power of the laser quantum heat engine has been shown to depend on the proper adjustment of the coherence parameters 8. In these previous studies, the interaction between quantum systems and bosonic baths plays a key role in generating coherence. However, whether an electronic system in a fermionic environment enables the realizations of steady coherence and performance improvement is rarely discussed. Fig. 1. The absolute value of coherence (a) and the efficiency (b) as a function of the dimensionless strengths of coherences r P and r l. Prof. Chang-Pu Sun's group in CSRC apply quantum effects to design a photoelec-tric converter based on a three-level QD under nonequilibrium environment. We show that, by adopting a pair of suitable degenerate states, quantum coherences exist steadily in nano-electronic systems. It follows from the Born-Markov approximation that the interference due to coherent transitions can be simultaneously induced by the sunlight and the left-fermionic bath, leading to two different nondiagonal terms in the Lindblad-like master equation. The results RESEARCH HIGHLIGHTS 29-30

32 carefully controlled quantum coherences. The application of quantum mechanics will bring new insight into understanding the fundamental problem in thermodynamics when it is applied to nano-electronic systems. This work is supported by the by the National Natural Science Foundation of China (Grants No and No ), the National 973 program (Grants No. 2012CB and No. 2014CB921403), and the Postdoctoral Science Foundation of China (Grant No. 2015M580964). For more information, please see the paper: Photoelectric converters with quantum coherence, Su, Shan-He; Sun, Chang-Pu; Li, Sheng- Wen; Chen, Jin-Can, Phys. Rev. E 93, PhysRevE Fig. 2. The efficiency at maximum power and the Curzon-Ahlborn efficiency (green dashed line) as a function of Carnot efficiency η c for different values of r l (a) and the decoherence rate τ (b). The inserted figure shows an enlargement of the representative part of each plot. References [1] M. O. Scully, M. S. Zubairy, G. S. Agarwal, and H. Walther, Science 299, 862 (2003). [2] R. S. Whitney, Phys. Rev. Lett. 112, (2014). [3] F. L. Curzon and B. Ahlborn, Am. J. Phys. 43, 22 (1975). [4] J. Wang, Z. Ye, Y. Lai, W. Li, and J. He, Phys. Rev. E 91, (2015). [5] B. Rutten, M. Esposito, and B. Cleuren, Phys. Rev. B 80, (2009). [6] S. W. Li, C. Y. Cai, and C. P. Sun, Ann. Phys. (NY) 360, 19 (2015). [7] M. O. Scully, K. R. Chapin, K. E. Dorfman, M. B. Kim, and A. Svidzinsky, Proc. Natl. Acad. Sci. USA 108, (2011). [8] U. Harbola, S. Rahav, and S. Mukamel, Europhys. Lett. 99, (2012).

33 MAGNON KERR EFFECT IN A STRONGLY COUPLED CAVITY-MAGNON SYSTEM Hybridizing two or more quantum systems can harness the distinct advantages of different systems to implement quantum information processors 1. Recently, a cavity microwave photon-magnon system has attracted considerable attention (see, e.g., Refs. 2-4), because of the enhanced coupling between magnons in an yttrium iron garnet (YIG) single crystal and microwave photons in a high-finesse cavity. Based on the strongly coupled cavity-magnon system, coherent interaction between a magnon and a superconducting qubit was realized 5, and magnon dark modes in a magnon gradient memory 6 were utilized to store quantum information. Potentially acting as a quantum information transducer, microwave-to-optical frequency conversion between microwave photons generated by a superconducting circuit and optical photons of a whispering gallery mode supported by a YIG microsphere was also explored 7. Now, a versatile quantum information processing platform based on the coherent couplings among magnons, microwave photons, optical photons, phonons, and superconducting qubits is being established. explore nonlinear effects in the cavity-magnon system. This work was supported by the National Key Research and Development Program of China However, all the outcomes were achieved in the linear regime. An extension of the cavity-magnon system to the nonlinear regime is expected to show interesting nonlinear effects in this system. Here Prof. Tie-Fu Li and Prof. Jian-Qiang You's group in CSRC report an experimental study of the nonlinear effect in a coupled cavity-magnon system at cryogenic temperature. The nonlinearity comes from the magnetocrystalline anisotropy of the YIG sphere, which corresponds to the Kerr term in the derived Hamiltonian of the system. The YIG sphere is attached on the inner wall of a three-dimensional rectangular cavity and the magnons in the YIG sphere are strongly coupled to the cavity microwave photons. When the YIG sphere is pumped to generate considerable magnons, the Kerr effect yields a perceptible shift of the cavity s central frequency and more appreciable shifts of the magnon modes. They derive an analytical relation between the magnon frequency shift and the drive power for the uniformly magnetized YIG sphere: where is the frequency shift of the magnon mode, is the damping rate of the magnon mode is the power of the microwave drive field on the YIG sphere, and is a constant that reflects the coupling strength between the drive field and the YIG sphere. They found that it agrees very well with the experimental results of the ferromagnetic resonance mode (i.e., Kittel mode) of the YIG sphere. Our study paves the way to (1) Fig. 1. (a) Central frequency shift of the cavity mode TE102 when the drive field is on (red curve) and off (black curve), respectively. (b) Transmission spectrum of the cavity measured as a function of the drive-field frequency. The blue arrow indicates the response of the Kittel mode, whereas the orange and purple arrows indicate the magnetostatic mode (MS) modes 1 and 2, respectively. (c) Transmission spectrum of the cavity measured as a function of the drive frequency by successively increasing the driving power. The probe field is fixed at GHz in both (b) and (c). RESEARCH HIGHLIGHTS 31-32

34 (Grant No.2016YFA ), the MOST 973 Program of China (Grant No. 2014CB848700), and the NSAF (Grants No. U and No. U ). For more information, see the paper: Magnon Kerr effect in a strongly coupled cavity-magnon system, Yi-Pu Wang, Guo-Qiang Zhang, Dengke Zhang, Xiao-Qing Luo, Wei Xiong, Shuai-Peng Wang, Tie-Fu Li, C.-M. Hu, and J. Q. You, Physical Review B 94, (2016). DOI: /PhysRevB Fig. 2. (a) Frequency shift of the Kittel mode (blue square) and the central frequency shift of the cavity mode TE102 (red circle) measured at various values of the drive power. The blue fitting curve for the Kittel mode is obtained using Eq. (1). (b) Frequency shifts of the MS mode 1 (orange up-triangle) and MS mode 2 (purple down-triangle) measured at various values of the drive power. The corresponding orange and purple fitting curves also are obtained using Eq. (1). The frequency shifts of the Kittel mode, MS mode 1, and MS mode 2 are here referenced from , , and GHz, respectively. References [1] Z.-L. Xiang, S. Ashhab, J. Q. You, and F. Nori, Rev. Mod. Phys. 85, 623 (2013). [2] H. Huebl, C. W. Zollitsch, J. Lotze, F. Hocke, M. Greifenstein, A. Marx, R. Gross, and S. T. B. Goennenwein, Phys. Rev. Lett. 111, (2013). [3] Y. Tabuchi, S. Ishino, T. Ishikawa, R. Yamazaki, K. Usami, and Y. Nakamura, Phys. Rev. Lett. 113, (2014). [4] D. Zhang, X.-M. Wang, T.-F. Li, X.-Q. Luo, W. Wu, F. Nori, and J. Q. You, npj Quantum Information 1, (2015). [5] Y. Tabuchi, S. Ishino, A. Noguchi, T. Ishikawa, R. Yamazaki, K. Usami, and Y. Nakamura, Science 349, 405 (2015). [6] X. Zhang, C.-L. Zou, N. Zhu, F. Marquardt, L. Jiang, and H. X. Tang, Nat. Commun. 6, 8914 (2015). [7] A. Osada, R. Hisatomi, A. Noguchi, Y. Tabuchi, R. Yamazaki, K. Usami, M. Sadgrove, R. Yalla, M. Nomura, and Y. Nakamura, Phys. Rev. Lett. 116, (2016).

35 METALLIC GLASS AS HIGH PERFORMANCE CATALYST FOR HYDROGEN PRODUCTION Hydrogen is one of the most promising and appealing alternative energy resources of fossil fuels to tackle the current energy crisis and environmental issues. Electrochemical water splitting with high efficient catalyst is one of the main methods to produce hydrogen. How to improve the performance of the catalysts, including the activity and durability, is crucial for promoting the application of hydrogen energy. The currently reported catalysts including the commercial Pt/ C catalyst are mainly crystalline, in which the activity is influenced by the metastable local structures. Recently, by combining experimental characterizations and theoretical computations, the research group lead by Prof. Peng-Fei Guan at Beijing Computational Research Center (CSRC), collaborated with Prof. Wei-Hua Wang s group in Institute of Physics, Chinese Academy of Sciences, and Prof. Chun-Wen Sun s group in Beijing Institute of Nanoenergy and Nanosystems, Chinese Academy of Sciences, National Center for Nanoscience and Technology (NCNST), discovered that metallic glass could be highly efficient and self-stabilizing catalyst for water splitting. The work is mainly done by the visiting student, Yuanchao Hu and the postdoc, Rui Su of our Center. Metallic glasses are amorphous materials fabricated by rapidly quenching the hightemperature melts. The disordered structure gives rise to their outstanding mechanical and physical properties, such as high strength, excellent corrosion resistance and superior soft magnetism etc. In addition, this latest research shows the astonishing potential of metallic glasses as functional materials to catalyze electrochemical reactions. Based in the computational simulations, we unveil the underlying atomicscale mechanism of the excellent comprehensive performances of the amorphous alloys, which provides new approaches for designing novel catalysts with better performance. For more information, please see the paper: A Highly Efficient and Self-stabilizing Metallic Glass Catalyst for Electrochemical Hydrogen Generation Hu YC, Wang YZ, Su R, Cao CR, Li F, Sun CW, Yang Y, Guan PF, Ding DW, Wang ZL, Wang WH Advanced Materials, 2016; DOI: /adma Figure: (left) Free energy G H distribution of HER on different adsorption sites on the amorphous surface and the chemical environment of adsorption sites with various G H. (right) The diagram related to the atomicscale mechanism of the excellent comprehensive performances of the amorphous alloys. RESEARCH HIGHLIGHTS 33-34

36 RESEARCHS REVEAL THE ORIGIN OF HIGH H EVOLUTION ACTIVITY OF SINGLE PLATINUM CATALYSTS ON NITROGEN- DOPED GRAPHENE Fig. 1. (a)-(d) The hybrid orbitals between the Pt and H atoms for the 2 H and 4 H atoms adsorption on the Pt single atom. (e)-(f) The normalized XANES spectra at the Pt L 3 - and L 2 - edge of the ALDPt/NGNs, Pt/C catalysts, and Pt foil, respectively. properties and the electronic structure of other single atom catalysts. For more information, please see the paper: Platinum single-atom and cluster catalysis of the hydrogen evolution reaction, Niancai Cheng#, Samantha Stambula#, Da Wang#, Mohammad Norouzi Banis, Jian Liu, Adam Riese, Biwei Xiao, Ruying Li, Tsun-Kong Sham, Li-Min Liu*, Gianluigi A. Botton*, and Xueliang Sun*, Nature Commutations, 7, (2016). (#equal contribution to this work). Hydrogen is generally thought to be one of the most promising energy sources of the 21st century, and platinum-based catalysts are widely considered to be the most effective electrocatalysts for the hydrogen evolution reaction (HER). Unfortunately, Pt is expensive and scarce, limiting the commercial potential for such catalysts. In order to overcome the challenges associated with the Pt HER catalysts and to drive the cost of H2 production down from water electrolysis, it is very important to dramatically decrease the Pt loading and increase the Pt utilization efficiency. Currently, the typically supported Pt nanoparticles (NPs) catalyst limit the majority of the Pt atoms to the particle core, deeming them ineffective as only surface atoms are involved in the electrochemical reaction. Thus, further reducing the size of the Pt NPs to clusters or even single atoms to decrease the noble metal usage and increase their catalytic activity is highly desirable. However, in practical applications, controlled and large-scale synthesis of stable single atoms and clusters remains a considerable challenge due to the natural tendency for these active metal atoms to diffuse and agglomerate. A group of researchers at CSRC, led by Dr. Li-Min Liu, has worked together with Prof. Xueliang Sun group at University of Western Ontario and Prof. Gianluigi A. Botton at McMaster University to explore an effective means to synthesize the stable single-atom catalyst on a large scale. Utilizing a combined aberration corrected scanning transmission electron microscopy (STEM) and density functional theory (DFT) calculations, the atomic layer deposition (ALD) technique has been proven to successfully fabricated single Pt atoms supported by nitrogen-doped graphene nanosheets (NGNs) for the HER. From DFT analysis, the stabilization mechanism of single Pt atom on N-doped graphene was uncovered. They have discovered that the remarkable performance of the single Pt atoms on the NGNs arise from their small size and the unique electronic structure originating from the partially unoccupied density of states of the platinum atoms 5d orbitals. This study paved the way for the investigation of the electrocatalytic activity

37 UNCOVER THE EFFECTIVE CONFINEMENT OF LITHIUM-POLYSULFIDES AND ENHANCED REACTION KINETICS OF SULFUR ON HOLLOW NANOSPHERES Lithium-sulfur (Li-S) batteries exhibit great advantages for next generation electrical energy storage and conversion due to their high theoretical energy density, low cost and environmental friendliness. However, the commercialization of the rechargeable Li-S battery is still hindered by several issues such as the inherent poor electronic conductivity of sulfur and its discharge products (Li2S/Li 2 S 2 ), the dissolution of intermediate lithium polysulfides (LiPSs), as well as the large volumetric expansion upon full lithiation. Thus, it is vital to enhance the conductivity of the sulfur cathode and moderate the dissolution of lithium polysulfides for the application of lithium-sulfur batteries. A group at CSRC, led by Dr. Li-Min Liu, has worked together with Prof. David Lou s group at Nanyang Technological University, and they discovered a new sulfur host based on highly conductive polar TiO@C hollow nanospheres for lithium-sulfur batteries. This host can maximize the effectiveness of moderating LiPSs diffusion and enhance the redox reaction kinetics of sulfur species at the same time. The extensive first-principles calculations and the experiments indicate that titanium monoxide@carbon hollow nanospheres with inherent metallic conductivity and strong adsorption capability for lithium-polysulfides can not only generate sufficient electrical contact to the insulating sulfur for high capacity, but also effectively confine lithium-polysulfides for prolonged cycle life. This work overcomes the major limitations associated with other polar and nonpolar sulfur hosts, and may open up the prospect of constructing more efficient nanostructures for moderating the diffusion of LiPSs and enhancing the reaction kinetics of sulfur. For more information, please see the paper: A sulfur host based on titanium monoxide@carbon hollow spheres for advanced lithium-sulfur batteries Zhen Li, Jintao Zhang, Buyuan Guan, Da Wang, Li-Min Liu*, Xiong Wen (David) Lou*, Nature Commutations, 7, (2016). Fig. 1. (a) Synthesis process of the TiO@C-HS/ S composite. (b) The optimized geometries for the interaction between Sx and Li 2 S x (x = 1, 2 and 4) on TiO (001) surfaces. (c)-(d) Isosurface of the charge density difference for (c) S and (d) Li 2 S adsorbed on TiO (001). RESEARCH HIGHLIGHTS 35-36

38 TWO-DIMENSIONAL SIS LAYERS ARE PREDICTED TO HAVE SUPERB ELECTRONIC AND OPTOELECTRONIC PROPERTIES Converting solar energy into electricity or chemical energy with high efficiency and low cost plays an important role in our nation s long term energy security, economy, and environmental sustainability. A key issue in this endeavor is to find or design new renewable energy materials with stable structure and superb electronic and optoelectronic properties. Two-dimensional (2D) materials have many novel properties suitable for electronic and optoelectronic applications. However, all current 2D materials have shortcomings that limit their performances. For example, graphene, as the first extensively studied 2D material, has excellent carrier mobility, but its semi-metallic behavior and lack of bandgap limit its applications in electronics. Monolayer TMDs such as MoS2, show direct bandgaps and self-healing properties in air, but their less dispersive band edges with relatively localized transition metal d character result in relatively heavy carrier effective masses and thus not so good mobility for high-performance applications. Moreover, bandgaps change from being direct into indirect when TMDs change from mono- to multi-layers, thus limiting the flexibility of tuning its electronic properties through layer controls. Phosphorene and few-layer black phosphorous have shown good mobility and good flexibility of tuning properties by layer control and anisotropic engineering. However, their poor stability leads to rapid degradation when exposed to air. While much effort has been devoted to improve the properties of these current 2D materials, it is still highly desirable to find new 2D materials with exceptional material properties for renewable energy applications. Prof. Su-Huai Wei at the Beijing Computational Science Research Center, in collaboration with Dr. Ji-Hui Yang at the National Renewable Energy Laboratory and Rice University, USA, and a group led by Prof. X. G. Gong in Fudan University, have predicted, by using atomic transmutation and differential evolution global optimization methods in conjunction with first-principles density functional theory (DFT) calculations, two group IV-VI 2D materials, Pma2-SiS and silicene sulfide with superp material properties. Pma2-SiS is found to be both chemically, energetically, and thermally stable. Most importantly, Pma2-SiS has shown good electronic and optoelectronic properties, including direct bandgaps suitable for solar cells, good mobility for nanoelectronics, low thermal conductivity for thermal electric devices, good flexibility of property tuning by layer control and strain appliance, and good air stability as well. Therefore, Pma2-SiS is expected to be a promising 2D material in the field of 2D electronics and optoelectronics. The designing principles demonstrated in identifying these two tantalizing examples have great potential to accelerate finding of new functional 2D materials. Fig. 1. Top and side views of structures for (a) Pmma- SiS, (b) silicene sulfide of Cmmm symmetry, and (c) Pma2-SiS. Blue is for Si and yellow is for S atoms. For more information, please see the paper: Two-dimensional SiS layers with promising electronic and optoelectronic properties: Theoretical prediction, J.-H. Yang, Y. Zhang, W.-J. Yin, X. G. Gong, B. I. Yakobson, and S.-H. Wei*, Nano Lett. 16, (2016), (Pub. 7 Jan. 2016). DOI: /acs.nanolett.5b This research was supported by Development Fund of China Academy of Engineering Physics and NSFC.

39 Fig. 2. Band structures and (partial) density of states for (a) Pma2-SiS and (b) silicene sulfide. RESEARCH HIGHLIGHTS 37-38

40 ORIGIN OF THE PUZZLING DIFFUSION BEHAVIORS OF CU AND AG IN SEMICONDUCTORS ARE UNRAVELED Atomic diffusion is one of the critical factors in determining the performance and stability of semiconductor electronic and optoelectronic devices. Group IB elements Cu and Ag are important contact materials in semiconductor devices due to their low resistivity and high resistance to electromigration damage. However, they have very different diffusion behaviors in semiconductors: Cu diffuses much faster than Ag in covalent semiconductors like Si and GaAs, but Ag diffuses faster than Cu in more ionic II-VI semiconductors such as CdS and CdTe despite Ag has larger size than Cu. These puzzling behaviors have not only scientific interest but also technology applications because they hindered some practical application of Cu and Ag in semiconductor devices. For example, because of challenges related to the high diffusivity of Cu in Si, one has to use Ag as contact materials in Si solar cell despite Ag is more expensive. On the other hand, because Ag diffuses faster than Cu in more ionic CdTe, replacing Cu by Ag has failed because the fasr diffusion of Ag introduce instability despite Ag has better doping properties than Cu in CdTe. Despite the importance of Cu and Ag in semiconductor technology, the mechanisms behind their distinct diffusion behaviors in covalent and ionic semiconductors have not been addressed. Working with Hui-Xiong Deng, Jun-Wei Luo, and Shu-Shen Li of the Institute of Semiconductors, CAS, Prof. Su-Huai Wei at the Beijing Computational Science Research Center have unraveled the underlying mechanisms of the puzzling diffusion behavior of Cu and Ag in semiconductors by combining the first-principles calculations and group theory analysis. They show that the important roles of the Coulomb energy, strain energy, and most importantly crystal symmetry enforced s-d coupling plays important roles in determining the diffusion behaviors of Cu and Ag in the covalent and ionic semiconductors. The s-d coupling is absent in pure covalent semiconductors but increases with the ionicity of the zinc-blende semiconductors, and the coupling strength of Cu, owing to its higher d orbital energy, is much larger than Ag. In conjunction with Coulomb interaction and strain energy, the Fig. 1. The diffusion energy curves of Cu, Cu +, Ag, and Ag + in the group IV elemental compounds, Si and Ge; group III-V compounds, GaAs and GaSb; and group II-VI compounds, CdS and CdSe. The Ta and Tc sites for Cu and Ag diffusion are slightly different.

41 s-d coupling is able to explain all the diffusion behaviors of Cu and Ag in covalent to ionic semiconductors. The calculated results and explanation, therefore, provide deep understanding on the important diffusion behavior of impurity in semiconductors and enables us to engineering doping in semiconductors through diffusion, e.g., by designing alternative diffusion barriers for Cu and Ag or choosing different diffusers. For more information, please see the paper: Origin of the distinct diffusion behaviors of Cu and Ag in covalent and ionic semiconductors, H.-X. Deng, J.-W. Luo*, S.-S. Li, and S.-H. Wei*, Phys. Rev. Lett. 117, (2016), (Pub. 11 Oct. 2016). DOI: / PhysRevLett This research was supported by Development Fund of China Academy of Engineering Physics and NSFC. Fig. 2. The diffusion pathways of Cu in (a) Si and (b) CdS semiconductors. The red dashed lines indicate the [111] (or equivalent directions). In Si, the Cu diffusion path is exactly along the [111] (or equivalent directions). However, in CdS, it deviates from the [111] direction (or equivalent directions). We label the new sites near the Ta and Tc as the Ta and Tc, respectively. RESEARCH HIGHLIGHTS 39-40

42 DISCOVER HIDDEN DISSIPATION FROM TRAJECTORY MEASUREMENT Man-made and biological nano-devices and machines perform their function by staying out of thermal equilibrium. Recent advances in Fig. 1. Violation spectrum of the fluctuationdissipation theorem (FDT) computed from the partially observed trajectory. The system (a colloidal particle) is imbedded in a fluid and is driven by an active process on a time scale t f, where is time scale for viscous relaxation. References: [1] T. Hondou and K. Sekimoto, Unattainability of Carnot efficiency in the Brownian heat engine, Phys. Rev. E 62, 6021(2000). [2] A. Celani, S. Bo, R. Eichhorn, and E. Aurell, Anomalous thermodynamics at the microscale, Phys. Rev. Lett. 109, (2012). [3] M. Esposito, Stochastic thermodynamics under coarse graining, Phys. Rev. E 85, (2012). [4] K. Kawaguchi and Y. Nakayama, Fluctuation theorem for hidden entropy production, Phys. Rev. E 88, (2013). [5] S.-W. Wang, K. Kawaguchi, S.-i. Sasa, and L.-H. Tang, Entropy production of nanosystems with time scale separation, Phys. Rev. Lett. 117, (2016). stochastic thermodynamics have made it possible to deduce entropy production and heat transfer from the system trajectory in the full phase space. Yet only the time series of a tiny subset of system variables is usually available in experimental measurements. A question of practical importance is whether one can reconstitute the hidden energy dissipation involving the vast number of unobserved variables through a full temporal measurement of the reduced set of variables[1-4]. Recently, Shou-Wen Wang and Lei-Han Tang at CSRC, together with their Japanese collaborators Kyogo Kawaguchi and Shin-ichi Sasa, have answered the question in the affirmative for a broad class of nano systems[5]. Their key idea is to employ the frequency spectrum of FDT violation to estimate hidden energy loss. The fluctuation-dissipation theorem (FDT) is a hallmark of systems in thermal equilibrium. Previously, Harada and Sasa established an equality to connect energy dissipation in a given viscous channel to the violation of the FDT applied to the corresponding displacement variable. One way to generate energy flow through the system, as considered in Ref. [5], is to stir the displacement variable of a colloidal particle with an active noise. This active noise also brings the system out of equilibrium. When the perturbation is applied on a time scale much faster than the typical relaxation time of the variable in question, the frequency spectrum of the FDT violation, which can be constructed from high frequency time series measurement of the displacement variable, exhibits a characteristic plateau as shown in Fig. 1. Stiring increases fluctuations of the displacement variable and, at the same time, produces heat flow into the fluid. FDT violation in the displacement variable thus presents the smoking gun for hidden heat flow. It turns out that the FDT violation plateau is a general feature of Markov systems whose state space can be partitioned into different coarsegrained blocks, with fast intra-block transitions and slow inter-block transitions. As the timescale separation parameter increases, the plateau extends proportionally in size while its amplitude diminishes, leaving the area underneath constant. To our knowledge, the method proposed in Ref. [5] is currently the only protocol that can be used to reveal hidden dissipation from partially observed trajectories. The CSRC team is actively seeking collaboration with experimentalists to carry out proof-of-principle measurements in, e.g., laser manipulated colloidal systems.

43 DIFFUSION OF ELLIPSOIDS IN BACTERIAL SUSPENSIONS The diffusion of a small tracer in a surrounding medium provides a reliable means for probing material properties of complex fluids. Particularly, such a method has been used to investigate unique features of active fluids a novel class of non-equilibrium soft materials where each individual in the system propels itself. The behavior of spherical tracers in active fluids is most clearly illustrated by the diffusion of colloidal spheres in suspensions of swimming microorganisms, which exhibit a super-diffusive behavior at short times and a dramatically enhanced translational diffusion at long times. The enhanced diffusion of passive particles such as nutrient granules, and extracellular products is of great biological importance, which maintains an active ecological balance, stimulates biomixing, and promotes intercellular signaling and metabolite transports. However, few natural particles have the perfect spherical symmetry and usually possess more than translational degrees of freedom. It is still an open question how and to what extent the enhanced translational diffusion of an anisotropic particle is influenced by other degrees of freedom, especially by its rotation. it is shown that such an anomalous diffusive behavior arises from the generic straining flow of swimming bacteria. This work illustrates an unexpected feature of active fluids and deepens the understanding of transport processes in microbiological systems. References: Y. Peng, L. Lai, Y. Tai, K. Zhang, X. L. Xu*, and X. Cheng*, Diffusion of Ellipsoids in Bacterial Suspensions. Phys. Rev. Lett. 116, (2016). Recently, the research group led by Prof. X. L. Xu at Beijing Computational Science Research Center, together with Prof. X. Cheng s group at the University of Minnesota investigated the diffusion of isolated ellipsoids in a quasi-two-dimensional bacterial bath. Their study shows a nonlinear enhancement of both translational and rotational diffusions of ellipsoids. More importantly, they uncover an anomalous coupling between particles translation and rotation that is strictly prohibited in Brownian diffusion. The coupling reveals a counterintuitive anisotropic particle diffusion, where an ellipsoid diffuses faster along its minor axis. Combining experiments with theoretical modeling, Fig. 1. Diffusion of an ellipsoid in quasi-twodimensional bacterial bath. (A) Velocity field of swarming bacteria around an ellipsoid obtained from particle image velocimetry (PIV). Scale bar: 20 um. (B) Trajectory of an ellipsoid in a time interval Δt = 0.2 s. The trajectory is obtained from a custom algorithm for particle tracking velocimetry (PTV). The center of mass of the tracer at each time is indicated by one black dot. The color indicates the orientation of the tracer with respect to the x axis fixed in the lab frame. RESEARCH HIGHLIGHTS 41-42

44 TOO MUCH REGULARITY MAY FORCE TOO MUCH UNIQUENESS The numerical solution of fractional-order differential equations has attracted much attention in the last 10 years; the MathSciNet database records 432 papers in this category since But there is an anomaly in almost all of this work: although it is well known that for smooth data, typical solutions of fractionalderivative initial-value and boundary value problems exhibit weak singularities at one or more boundaries of the domain, nevertheless the vast majority of published papers assume that the solutions that they approximate are very smooth globally which of course simplifies greatly their numerical analysis. This assumption of smoothness has been sold as putting only a mild restriction on the problem and thereby justifying this simplification in the analysis. But now, in a new paper, Prof. Martin Stynes at CSRC show that the smoothness assumption greatly restricts the class of problems studied and is therefore unacceptable. The type of problem that he consider in his paper is the most popular one studied in the literature: time-dependent initial-boundary value problems on a bounded domain in one space variable, where the time derivative is a Caputo fractional derivative of order α, with 0 < α < 1 (fractional parabolic type) or 1 < α < 2 (fractional hyperbolic type). For smooth and compatible data, typical solutions u(x, t) to such problems are continuous on the closed space-time domain but are weakly singular: when 0 < α < 1 the derivative u / t blows up at the initial time t = 0, and when 1 < α < 2 the derivative 2 u / t 2 blows up at t = 0. A typical solution for a fractional parabolic problem is shown in the Figure: it is continuous on the closed domain, smooth in the space variable, but its derivative u/ t becomes infinite at the initial time t = 0. The main result in our paper is that, if one assumes even slightly more regularity than is generally true of typical solutions, then the initial condition is determined uniquely by the other data of the problem which is completely unnatural. For example, if one considers the fractional heat equation with zero boundary data and an arbitrary smooth initial condition that vanishes at the two corners of the spacetime domain, then the assumption that u/ t is continuous on the closed domain will imply that the solution of the problem must be the trivial function u(x, t) 0. Reference: Martin Stynes, Too much regularity may force too much uniqueness, Fract. Calc. Appl. Anal. 19 (2016), no.6, pages

45 OPTIMIZATION-BASED SHRINKING DIMER METHOD FOR FINDING TRANSITION STATES Finding transition states on a complex energy landscape, that are given by index-one saddle points of the energy,is a challenging problem that arises in various scientific fields like physics, chemistry, biology and materials science[1]. It has attracted much attention in many interesting applications. A recent review on numerical algorithms for transition states can be found in [?]. In [3], Zhang and Du proposed the shrinking dimer dynamics (SDD) to compute index-1 saddle points, which may be viewed as the continuous limit of the original dimer method popularized by [4]. Inspired by the SDD, we propose a novel optimization-based shrinking dimer (OSD) method. In the new OSD algorithm, by constructing the rotation and translation steps in the classical dimer method under an optimization framework, we are able to take advantage of more powerful optimization methods to substantially speed up the computation of transition states. Specifically, the Barzilai-Borwein gradient method [5] is proposed as an effective implementation of OSD. We show that the OSD method is the generalized formulation of the original shrinking dimer dynamics (SDD) and enjoys superlinear convergence. Various numerical examples are tested for both OSD and SDD methods, including some standard lower dimensional test examples, a cluster of seven particles, and nucleation in phase transformations. The results demonstrate that the OSD method with the proposed Barzilai-Borwein step size is very effective and provides a more efficient implementation than the original SDD algorithm. Our new algorithms offer potential to significantly advance the state-of-the-art in transition state search. Lei Zhang (PKU) Qiang Du Zhenzhen Zheng (Postdoc, CSRC) SIAM J. Sci. Compu., 38, A528A544, References: [1] D.Wales, Energy landscapes: applications to clusters, biomolecules and glasses, Cambridge Univ Press, [2] L.Zhang, W.-Q.Ren, A.Samanta and Q.Du, Recent Developments in Computational Modeling of Nucleation in Phase Transformations, npj Computational Materials, 2 (2016), [3] J.Y.Zhang and Q.Du, Shrinking dimer dynamics and its applications to saddle point search, SIAM J. Numer. Anal., 50 (2012), [4] G.Henkelman and H.Jonsson, A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives, J. Chem. Phys., 111 (1999), [5] J.Barzilai and J.Borwein, Two point step size gradient methods, IMA J Num Anal, 8 (1988), Fig. 1. Comparison of SDD and OSD for stingray and Eckhardt energies and a 7-atom island in an FCC crystal. RESEARCH HIGHLIGHTS 43-44

46 EFFICIENT SPECTRAL ELEMENT METHODS FOR EIGENVALUE PROBLEMS OF THE SCHRÖDINGER OPERATOR WITH AN INVERSE SQUARE POTENTIAL The Schrödinger operator is extremely important in science and there are several different forms of this remarkable operator. The Schrödinger operator with the inverse square singular potential has attracted quite a large interest in the recent literature owing to its fundamental role both in mathematics and in physics. The inverse square potential represents an intermediate threshold between the regular potential and singular potential in nonrelativistic quantum mechanics [2,4]. Mathematically, the inverse square potential usually invokes strong singularities of the Schrödinger eigenfunctions [1,3]. In addition, the geometry of the domain such as the presence of reentrant corners also plays a critical role which may reduce the regularity of the eigenfunctions. New tools and approaches are urgently needed for such Schrödinger operators both in analysis and in numeric. A breakthrough work in this direction was recently developed by the group of Prof. Zhimin Zhang in CSRC. Consider the eigenvalue problem: where is a bounded domain in such that the origin. There are three stages in our investigation: We start from a ball of any dimension, and design our novel spectral methods with non-polynomial basis functions to fit the singularities of the eigenfunctions. This effort immediately upgrades the spectral methods for this singular problem from an algebraic order of convergence to an exponential order. I II III IV Fig. 1. Exponential order of convergence of our novel spectral method (I and II) vs. algebraic order of convergence of the traditional method (III, IV). At the second stage, we move to circular sectors in the two dimensional setting. Only in the tangential direction some modifications are needed from stage one. At the final stage, we extend the idea to arbitrary polygonal domains. We propose a mortar spectral element approach: a polygonal domain is decomposed into several sub-domains with each singular corner including the origin covered by a circular sector, in which origin and corner singularities are handled similarly as in the former stages, and the remaining domains are either a standard quadrilateral/triangle or a quadrilateral/triangle with a circular edge, in which the traditional polynomial based spectral method is applied. All sub-domains are linked by mortar elements.

47 I II III IV In all three stages, exponential convergence rates are achieved. Numerical experiments indicate that our new methods are superior to the standard polynomial based spectral (or spectral element) methods and the hp-version finite element method using geometric meshes which is known for the best convergence rate with the presence of corner singularities [5]. Our study offers a new and effective way to handle eigenvalue problems of the Schrödinger operator including the Laplacian operator on polygonal domains with reentrant corners. Fig. 2. Meshes on various geometries (square, L-shape domain and two iso-spectral domains). For more information, please see a recent paper by Huiyua Li and Zhimin Zhang, Efficient Spectral and Spectral Element Methods for Eigenvalue Problems of Schrödinger Operator with an Inverse Square Potential, accepted for publication by SIAM Journal on Scientific Computing 39-1 (2017), A114-A140. This research was supported by the National Natural Science Foundation of China under grants , Fig. 3. A comparison on the convergence rates. I and II: of our novel SE methods; III and IV: of the best-known hp-adaptive methods I II III IV References: [1]. D. Cao and P. Han, Solutions to critical elliptic equations with multi-singular inverse square potentials, J. Differential Equations, 224 (2006), pp [2]. K. M. Case, Singular potentials, Physical Rev., 80 (1950), pp [3]. V. Felli, E. M. Marchini, and S. Terracini, On Schrodinger operators with multipolar inverse-square potentials, Journal of Functional Analysis, 250 (2007), pp [4]. W. M. Frank, D. J. Land, and S. R. M., Singular potentials, Rev. Modern Phys., 43 (1971), pp [5]. W. Gui and I. Babuska, The h, p and h-p versions of the finite element method in 1 dimension. Part III. The adaptive h-p version, Numer. Math., 49 (1986), pp RESEARCH HIGHLIGHTS 45-46

48 ENERGY QUADRATIZATION--A NEW TECHNIQUE FOR DISSIPATIVE PARTIAL DIFFERENTIAL EQUATION SYSTEMS Models for thermodynamic systems and hydrodynamic systems can be derived using a nonequilibrium thermodynamic paradigm known as the generalized Onsager principle [2]. The models developed under this framework possess energy dissipative properties and variational structures. In order to solve the partial differential equations in the models, numerical methods should be designed in such a way to respect energy dissipation as wel as the variational structure. Such methods are called energy stable schemes. We have developed a fairly general strategy to develop energy stable numerical schemes for models derived from the generalized Onsager principle. The strategy has been applied to various model systems ranging from multiphase fluid flows to multiphase phase field models. When the system is subject to periodic boundary conditions, we have developed fully discretized energy stable schemes for multiphase and liquid crystal fluid flows. For physical boundary conditions, we have energy stable schemes for semi-discretized systems. In some of the works, a new method, which we call the energy quadratization technique, was introduced to arrive at linear energy stable schemes. Both first order and second order in time schemes are developed [1, 3-17]. These methods are shown to be more accurate and efficient compared with the non-energy stable schemes. model gives a prediction that is independent of the density ratio of the two fluid components, while the quasi-incompressible model shows the sensitivity to the density ratio. The deviation is drastic when the density ratio is large, which directly cast a doubt on the appropriateness of using the incompressible model for mixture. References: [1] Jia Zhao and Qi Wang, Semi-Discrete Energy-Stable Schemes for a Tensor-Based Hydrodynamic Model of Nematic Liquid Crystal Flows. Journal of Scientific Computing, 68(3), 2016, [2] Xiaogang Yang, Jun Li, M. G. Forest, and Qi Wang, Hydrodynamic Theories for Flows of Active Liquid Crystals and the Generalized Onsager Principle, Entropy, 2016, 18, 202; doi: /e [3] Jia Zhao, Xiaofeng Yang, Jun Li and Qi Wang, Energy stable numerical schemes for a hydrodynamic model of nematic liquid crystals. Siam J. Sci. Comp., in press, [4] Yuezheng Gong, Xinfeng Liu, and Qi Wang, Fully Discretized Energy Stable Schemes for Hydrodynamic Models of Two-phase Viscous Fluid Flows, Journal of Scientific Computing, 2016, DOI /s [5] Jia Zhao, Qi Wang, and Xiaofeng Yang, Numerical Approximations to a New Phase Field Model for Immiscible Mixtures of Nematic Liquid Crystals and Viscous Fluids, Computer Methods in Applied Mechanics and Engineering, in press Fig 1 depicts the drop In [17], we compare the model prediction of an incompressible binary fluid mixture flow model with a more physically sound quasiincompressible model. The incompressible Fig. 1. Drop dynamics subject to gravity. A heavy fluid drop is falling under the influence of gravity. The top panel is the model prediction using a quasiincompressible model, while the bottom one is the one using an incompressible model.

49 Fig. 2. Drop dynamics without the influence of gravity. The top three panels are the model prediction using the quasi-incompressible model with three different density ratios. The bottom two panels are the model prediction using the incompressible model with two differential density ratios, where the model does not discern the difference of the density ratio. [6] Jia Zhao, Huiyuan Li, Qi Wang, and Xiaofeng Yang, A Linearly Decoupled Energy Stable Scheme for Phase Field Models of Threephase Incompressible Viscous Fluid Flows, Journal of Scientific Computing, in press, [7] Xiaofeng Yang, Jia Zhao, and Qi Wang, Numerical Approximations for a phase field dendritic Growth Model Based on the Invariant Energy Quadratization Approach, International journal for Numerical Methods in Engineering, in press, [8] Yuezheng Gong, Qi Wang, Yushun Wang, Jiaxiang Cai, A conservative Fourier pseudospectral method for the nonlinear Schrodinger equation, Journal of Computational Physics, in press, [9] Yuezheng Gong, Qi Wang, and Zhu Wang, Structure-Preserving Galerkin POD Reduced-Order Modeling of Hamiltonian Systems, Computer Methods in Mechanics and Engineering, 315, 2017, pp [10] Xiaofeng Yang, Jia Zhao, and Qi Wang, Linear and Unconditionally Energy Stable Schemes for Molecular Beam Epitaxial Growth Model Based on Invariant Energy Quadratization Methods, Journal of Computational Physics, in press, [11] Jia Zhao, Xiaofeng Yang, Yuezheng Gong, and Qi Wang, A Novel Linear Second Order Unconditionally Energy-stable Scheme for a Hydrodynamic Q-tensor Model of Liquid Crystals, submitted to Computer Methods in Applied Mechanics and Engineering, [12] Yuezheng Gong, Jia Zhao, and Qi Wang, Linear Second Order in Time Energy Stable Schemes for Hydrodynamic Models of Binary Mixtures Based on a Spatially Pseudospectral Approximation, submitted to Advances in Computational Mathematics, [13] Xiaofeng Yang, Jia Zhao, and Qi Wang, Second Order Semi-discretized Numerical Schemes for Three-phase Fluid Mixtures, submitted to Computer Methods in Applied Mechanics and Engineering, [14] Yuezheng Gong, Jia Zhao, and Qi Wang, A Second Order Linear Energy Stable Scheme for the Hydrodynamic Model of Two-phase Quasiincompressible Viscous Fluid Flows, submitted to Journal of Scientific Computing, [15] Xiaofeng Yang, Jia Zhao, Qi Wang, Jie Shen, Numerical Approximations for a threecomponent Cahn-Hilliard phase-field Model based on the Invariant Energy Quadratization method, submitted to M3AS, [16] Yuezheng Gong, Jia Zhao, and Qi Wang, An Energy Stable Algorithm for the Quasiincompressible Hydrodynamic Model of Viscous Fluid Mixtures, submitted to Computer Physics Communications, [17] Yuezheng Gong, Xiaogang Yang, Jia Zhao, and Qi Wang, On Spatial-temporal Second-order Linear Schemes for Hydrodynamic Phase field Models of Viscous Fluid Flows with Variable Densities, to be submitted to Mathematical Models and Methods in Applied Sciences, RESEARCH HIGHLIGHTS 47-48

50 QUANTUM MECHANICAL MODELING OF NANOSCALE LIGHT EMITTING DIODES Understanding the electroluminescence (EL) mechanism in nanoscale light emitting diodes (LED) devices is crucial to further advance the technology for more efficient lighting and enhanced communications. From the theoretical perspective, accurate description of the electricalto-optical conversion processes is a challenging task, since the system is in the non-equilibrium state driven by an optical and electric field. The prevailing studies evaluate the performance of LED devices based on classical models, relying on parameters obtained either from experiments or first-principles calculations. However, these models fail to capture quantum phenomena and break down at the nanoscale. Chi-Yung Yam's group in CSRC formulate a quantum mechanical approach for modeling the EL processes in nanoscale LED. Based on non-equilibrium Green s function quantum transport equations, interactions with the electromagnetic vacuum environment are included to describe electrically driven light emission in the devices. Taking into account the atomistic details and nonequilibrium statistics, EL spectra of nanoscale devices under different bias conditions can be simulated. Furthermore, the method offers the possibility of determining the radiation pattern and polarization of emitted light. This provides useful information for further improvement of the device performance as well as probing structural details in the junctions. The presented framework is illustrated by numerical simulations of a silicon nanowire LED device. EL spectra and emission characteristics of the nanowire device under different bias voltages are plotted in Fig.1. A single broad emission peak is observed corresponding to transitions from the conduction band to the valence band. They note that the intensity of photon emission in general increases with an applied bias voltage. For a low bias voltage, no light emission is observed. As the forward bias approaches the flat band position, electrons and holes are injected simultaneously from electrodes. For carriers injected into the device, they can either flow directly from source to drain electrodes or undergo inelastic scattering through electron photon interactions. The latter results in radiative recombination and gives rise to photon emission. The emission intensity therefore increases substantially when the applied bias exceeds the built-in potential of the system. The frequency of emitted photons is mainly determined by DOS and the electron distribution in the conduction and valence bands. For more information, please see the paper: Quantum mechanical modeling the emission pattern and polarization of nanoscale light emitting diodes, Wang, Rulin; Zhang, Yu; Bi, Fuzhen; Frauenheim, Thomas; Chen, GuanHua; Yam, ChiYung; Nanoscale 8, (2016). This research was supported by Development Fund of China Academy of Engineering Physics, NSFC and MOST. Fig. 1. Electroluminescence spectrum of the silicon nanowire LED device for various forware bias voltages.

51 RESEARCH 科研项目 PROJECTS 2016 年中心承担科学技术部 国家基金委 工信部 博士后科学基金, 以及 中物院等在研项目共 84 项, 科研合同总经费已超过 万元 2017 年新获批项目 17 项 在研的基金项目 序号 项目负责人 职称经费来源项目类别项目名称起止时间 1 孙昌璞教授科学技术部重大科学研究计划 2 游建强教授科学技术部国家重点研发计划 固体量子计算的器件物理基础 高品质腔与固体量子态的耦合及其量子调控 赵楠特聘研究员科学技术部 青年科学家专题项目 自旋及其复合系统的量子操纵与相干集成研究 魏苏淮教授 工业和信息化部 国家重点研发计划 环境友好型高稳定性太阳能电池的材料设计与器件研究 林海青教授 联合基金项目中心项目 科学计算与物理系统模拟研究 朱诗尧教授 联合基金项目重点项目 人工微结构中宏观量子效应的研究 游建强教授 联合基金项目重点项目 超导量子比特的优化与混合量子器件的研究 汤雷翰教授 联合基金项目重点项目 复杂自适应物质的跨尺度计算平台 张智民教授 重大研究计划重点项目 强非线性偏微分方程基于梯度重构的新型算法 RESEARCH PROJECTS 49-50

52 续表 序号 项目负责人 职称经费来源项目类别项目名称起止时间 10 李勇特聘研究员 优秀青年科学基金项目 量子光学 王奇教授 面上项目 活性的 各向异性流体的数学建模分析与计算 孙昌璞教授 重点项目 有限开放系统的量子相干效应及其应用 张智民教授 面上项目 若干具有弱导数的新型计算方法的梯度重构 赵楠特聘研究员 面上项目 基于金刚石 氮 - 空位 中心的腔量子电动力学研究 刘利民特聘研究员 面上项目 水溶液条件下光电催化材料理论设计及其性能优化 管鹏飞特聘研究员 面上项目 非晶合金中 β- 弛豫结构起源的计算模拟研究 刘海广特聘研究员 面上项目 X 射线自由电子激光在单分子成像中的应用及相关计算方法与理论研究 徐辛亮特聘研究员 面上项目 宏观热涨落体系的非平衡态涨落定理 Stefano Chesi 特聘研究员 面上项目 半导体纳米结构的空穴自旋的相干性质 黄兵特聘研究员 面上项目 晶格匹配的层状合金做为新型高效光源材料的理论探索 周崇斌 特聘副研究员 面上项目 张量积投影态在变分蒙特卡罗方法的理论及应用 王治海博士后 青年科学基金项目 耦合量子光学体系的相干控制 李睿博士后 青年科学基金项目 具有强自旋轨道耦合的半导体量子点中单量子态的调控 李增朝博士后 青年科学基金项目 基于马约拉纳束缚态的杂化固态量子体系的量子动力学研究 曹腾飞博士后 青年科学基金项目 黑磷 - 氮化硼杂化异质结光催化特性的第一性原理研究 张书辉博士后 青年科学基金项目 二维材料中局域自旋间接耦合的全电调控的理论研究 李振华博士后 青年科学基金项目 密度矩阵级联方程在开放量子体系中的应用研究

53 序号 项目负责人 职称经费来源项目类别项目名称起止时间 28 曹外香博士后 青年科学基金项目 非线性双曲方程的间断有限元超收敛分析和应用 邓小龙特聘研究员 中国工程物理研究院 院长基金 陡峭界面可压缩多相流计算流体力学方法发展与应用 唐振坤博士后 特别资助 高浓度电解质中锂离子反常超快传输机理的第一原理研究 王艺敏博士后 特别资助 超强和深度强耦合电路 QED 系统的量子调控 曹外香博士后 特别资助 对流扩散方程的间断有限元方法的超收敛分析和应用 符凯博士后 面上二等资助 过冷流动沸腾的传热机理研究 宋文雄博士后 面上二等资助 Ge2Sb2Te5 相变存储材料的晶体相结构及其相变机理研究 王振华博士后 面上二等资助 单轴压力下石墨烯及类石墨烯材料拓扑超导态的研究 高飞博士后 面上二等资助纳米尺度甲烷的活化与转化 张禧征博士后 面上二等资助 基于多体长程相互作用系统的量子态调控与探测的研究 龚跃政博士后 面上二等资助 保结构算法在多相流数值模拟中的应用理论基础研究 杜宇博士后 面上二等资助 求解高波数亥姆霍兹问题的数值方法的误差分析 郑晓军博士后 面上一等资助 近邻库仑相互作用对 FeSe 中磁性和超导电性的影响 王达博士后 面上一等资助 磷烯的掺杂及其异质结构的电化学性能研究 彭枫博士后 面上一等资助 高压下新型高氮含能材料设计 林恒福博士后 面上一等资助 磷烯的单双层侧向异质结特性和磁各向异性的理论研究 曹外香博士后 面上一等资助 高阶波动方程的局部间断有限元超收敛研究 张登科博士后 面上二等资助 基于磁振子的量子变光转换器 RESEARCH PROJECTS 51-52

54 续表 序号 项目负责人 职称经费来源项目类别项目名称起止时间 46 杨立平博士后 面上二等资助 强耦合自旋环境中中心自旋退相干理论研究 王艺敏博士后 面上二等资助 超强耦合系统和量子 Rabi 模型的几个问题研究 苏山河博士后 面上二等资助 光驱动量子热机中的量子相干效应及其应用研究 陈丽贞工程师 面上一等资助 不可压流体的非结构网格谱元法并行计算 张凯博士后 面上二等资助 超稳非晶态 Sb2Se3 薄膜的稳定性机制及其光学性能研究 晋力京博士后 面上二等资助 多模光力学系统的非线性动力学研究 康雷博士后 面上二等资助 狄拉克材料在太赫兹光电技术上的应用 袁浩博士后 面上二等资助 新型耦合电路 QED 系统中光子的非平衡量子相 熊伟博士后 面上二等资助 基于纳米机械振子的固态混合量子器件的理论研究 苏春梅博士后 面上二等资助 Zakharov 方程在亚音速极限域下的数值方法及误差分析 时华良博士后 面上二等资助金属纳米结构共振模的计算 卞磊博士后 面上二等资助 狄拉克方程的准确数值边界条件的研究 邵慧博士后 面上一等资助 随机数值解析延拓方法和量子自旋系统动力学性质的研究 年开始的基金项目 序号 项目负责人 职称经费来源项目类别项目名称起止时间 1 汤雷翰教授 重点项目 活性系统的热耗散及长时动力学 魏苏淮教授 重点项目 透明导电体的物理机理研究与新材料设计

55 序号 项目负责人 职称经费来源项目类别项目名称起止时间 3 魏苏淮教授 面上项目 复杂半导体清洁能源材料的理论研究 任志勇特聘研究员 面上项目 纳米等离子体太阳能电池的光学 - 电学相结合研究 张东波特聘研究员 面上项目 低维材料电子性质的应变调控 : 自洽密度泛函紧束缚广义布洛赫方法 丁阳特聘研究员 面上项目 波状运动中的力矩规律在解释生物驱动控制和设计机器人柔性材料中的应用 胡广辉 特聘研究员 面上项目 基于固定入射方向的反媒介理论和算法研究 Rubem Mondaini 特聘副研究员 面上项目 关联超流体中的赝能隙相变研究 Mondaini Rubem 特聘副研究员 外国青年学者基金项目 Many-body localization in full fermionic systems and its applications to quantum gases 胡自玉工程师 青年科学基金项目 二维材料的新型结构相和其边缘态的量子调控的理论研究 Bandaru sateesh 博士后 外国青年学者基金项目 Computational Modeling of Metal oxide Surface-Photo catalysts for Water Splitting reactions Cadez Tilen 博士后 外国青年学者基金项目 Dynamical correlation functions of 1D correlated electron models Ahrens Sven 博士后 外国青年学者基金项目 Investigation of the angular momentum conservation of light in photon-spin interactions 尚宝双博士后 青年科学基金项目 金属玻璃塑性局域重组方向敏感性研究 李俊博士后 青年科学基金项目 核磁共振体系的量子控制模型及其应用 刘卯鑫博士后 青年科学基金项目 多量子比特与玻色场耦合系统量子相变研究 杜宇博士后 青年科学基金项目 求解高波数 Helmholtz 问题的 PPR 方法和弱有限元方法 RESEARCH HIGHLIGHTS 53-54

56 续表 2016 年结题的基金项目 序号 项目负责人 职称经费来源项目类别项目名称起止时间 1 林海青教授 联合基金项目重点项目 氧化镁晶体微观结构 力学性质及超高压物性的研究 林海青教授 重大研究计划重点项目 复杂结构及其相变的多尺度模型与算法 游建强教授 重大研究计划培育项目 固态杂化量子体系中量子态的调控和相干动力学研究 明炬特聘研究员 重大研究计划培育项目 实际复杂系统不确定量化中的降阶建模理论 任志勇特聘研究员 优秀青年科学基金项目 复杂体系的多尺度模拟 杨文特聘研究员 优秀青年科学基金项目 固态量子信息 喻进特聘研究员 面上项目 单分子基因转录复制的非平衡态物理机制解析 杨文特聘研究员 面上项目 半导体量子点中的电子自旋退相干及其抑制的理论研究 高翔 特聘副研究员 面上项目 原子体系散射及其相关精密谱学的理论研究 郎秀峰博士后 青年科学基金项目 原子水平理解高能面覆盖贵金属纳米结构的表面增强拉曼光谱 聂文杰博士生 青年科学基金项目 腔光机械系统中的 Casimir 效应及其若干量子特性研究 付振国博士后 青年科学基金项目 拓扑绝缘体中新奇的量子散射效应 高峻峰博士后 青年科学基金项目 从碳团簇到石墨烯 : 金属表面石墨烯成核生长的多尺度模拟 高峻峰博士后 特别资助 气源调控石墨烯化学气相沉积的理论研究 付振国博士后 特别资助 拓扑表面自旋态量子散射的 STM/STS 理论研究

57 序号 项目负责人 职称经费来源项目类别项目名称起止时间 16 王治海博士后 面上二等资助 循环三能级原子的量子光学现象研究 李睿博士后 面上一等资助 半导体量子点中自旋量子比特的电操控研究 黎文磊博士后 面上一等资助非线性系统可积性与复杂性 姚尧博士后 面上二等资助 量子 Fisher 信息在量子度量学中的应用 闫循旺博士后 面上二等资助 芳烃类有机超导体的晶体结构和电子态 吕健博士后 面上二等资助 中等尺寸硼团簇 Bn(n=21-40) 的结构与性质 岳现房博士后 面上二等资助 四原子分子碰撞中非绝热过程的量子 - 经典混合方法研究 胡文晖博士后 面上二等资助 金刚石中氮 - 空位缺陷中心的动态核极化 徐勋卫博士后 面上一等资助 耦合光力系统中光场和机械振子的非经典态制备 徐喜华博士后 面上一等资助 非理想物态方程爆轰的高精度数值方法研究 RESEARCH HIGHLIGHTS 55-56

58 发表论文 PUBLICA- TIONS 2016 年, 中心发表 SCI 论文共计 302 篇, 其中, 归属中心论文 ( 中心为第一单位或通讯作者地址为中心 )153 篇 物理系统模拟研究部 SIMULATION OF PHYSICAL SYSTEMS DIVISION 1 Enhanced half-metallicity in orientationally misaligned graphene/hexagonal boron nitride lateral heterojunctions Jiang Zeng, Wei Chen, Ping Cui, Dong-Bo Zhang, Zhenyu Zhang; PHYSICAL REVIEW B, 94, (2016) 2 Dimensionless ratios: Characteristics of quantum liquids and their phase transitions Yu, Yi-Cong; Chen, Yang-Yang; Lin, Hai-Qing; Roemer, Rudolf A.; Guan, Xi-Wen; PHYSICAL REVIEW B, 94, (2016) 3 Strain-induced topological phase transition at zigzag edges of monolayer transition-metal dichalcogenides Li, Linhu; Castro, Eduardo V.; Sacramento, Pedro D.; PHYSICAL REVIEW B, 94, (2016) 4 Many-body delocalization with random vector potentials Cheng, Chen; Mondaini, Rubem; PHYSICAL REVIEW A, 94, (2016) 5 Topological insulating phases from two-dimensional nodal loop semimetals Li, Linhu; Araujo, Miguel A. N.; PHYSICAL REVIEW B, 94, (2016) 6 The Kondo temperature of a two-dimensional electron gas with Rashba spin-orbit coupling Chen, Liang; Sun, Jinhua; Tang, Ho-Kin; Lin, Hai-Qing; JOURNAL OF PHYSICS-CONDENSED MATTER, 28, (2016) Feshbach P - Q partitioning technique and the two-component Dirac equation Luo, Da-Wei; Pyshkin, P. V.; Yu, Ting; Lin, Hai-Qing; You, J. Q.; Wu, Lian-Ao; PHYSICAL REVIEW A, 94, (2016) Topological invariants for phase transition points of one-dimensional Z(2) topological systems Li, Linhu; Yang, Chao; Chen, Shu; EUROPEAN PHYSICAL JOURNAL B, 89, 195 (2016) Tensor-product state approach to spin-1/2 square J(1)-J(2) antiferromagnetic Heisenberg model: Evidence for deconfined quantum criticality Wang, Ling; Gu, Zheng-Cheng; Verstraete, Frank; Wen, Xiao-Gang; PHYSICAL REVIEW B, 94, (2016)

59 10 11 Hidden quantum mirage by negative refraction in semiconductor P-N junctions; Zhang, Shu-Hui; Zhu, Jia-Ji; Yang, Wen; Lin, Hai-Qing; Chang, Kai; PHYSICAL REVIEW B, 94, (2016) Structural Properties and Phase Transition of Na Adsorption on Monolayer MoS2 He, Hai; Lu, Pengfei; Wu, Liyuan; Zhang, Chunfang; Song, Yuxin; Guan, Pengfei; Wang, Shumin; NANOSCALE RESEARCH LETTERS, 11, 330 (2016) 12 Dephasing due to Nuclear Spins in Large-Amplitude Electric Dipole Spin Resonance Chesi, Stefano; Yang, Li-Ping; Loss, Daniel; PHYSICAL REVIEW LETTERS, 116, (2016) Pressure-induced ferromagnetic half-metallicity in cobaltocene Yan, Xun-Wang; Huang, Zhong-Bing; Zhong, Guo-Hua; Lin, Hai-Qing; EPL, 113, (2016) Pressure-induced structural and valence transition in AgO Hou, Chunju; Botana, Jorge; Zhang, Xu; Wang, Xianlong; Miao, Maosheng; PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18 (2016) Iodine Anions beyond-1: Formation of LinI (n=2-5) and Its Interaction with Quasiatoms Botana, Jorge; Brgoch, Jakoah; Hou, Chunju; Miao, Maosheng; INORGANIC CHEMISTRY, 55 (2016) 量子物理与量子信息研究部 QUANTUM PHYSICS AND QUANTUM INFORMATION DIVISION The energy-level crossing behavior and quantum Fisher information in a quantum well with spin-orbit coupling Wang, Z. H.; Zheng, Q.; Wang, Xiaoguang; Li, Yong; SCIENTIFIC REPORTS, 6, (2016) Four-junction superconducting circuit Yueyin Qiu, Wei Xiong, Xiao-Ling He, Tie-Fu Li & J. Q. You; Scientific Reports, 6, (2016) Frobenius-norm-based measures of quantum coherence and asymmetry Yao Yao, G. H. Dong, Xing Xiao & C. P. Sun; SCIENTIFIC REPORTS, 6, (2016) Photoelectric converters with quantum coherence Su, Shan-He; Sun, Chang-Pu; Li, Sheng-Wen; Chen, Jin-Can; PHYSICAL REVIEW E, 905, (2016) Spatial compression of a particle state in a parabolic potential by spin measurements Pyshkin, P. V.; Sherman, E. Ya.; Luo, Da-Wei; You, J. Q.; Wu, Lian-Ao; PHYSICAL REVIEW B, 94, (2016) 6 Magnon Kerr effect in a strongly coupled cavity-magnon system Yi-Pu Wang, Guo-Qiang Zhang, Dengke Zhang, Xiao-Qing Luo, Wei Xiong, Shuai-Peng Wang, Tie-Fu Li, C.-M. Hu, and J. Q. You; PHYSICAL REVIEW B, 94, (2016) 7 Unidirectional single-photon generation via matched zero-index metamaterials Jingping Xu, Ge Song, Zhenqing Zhang, Yaping Yang, Hong Chen, M. Suhail Zubairy, and Shiyao Zhu; PHYSICAL REVIEW B, 94, (2016) PUBLICATIONS 57-58

60 续表 Proposal for observing dynamic Jahn-Teller effect by single solid-state defects Xiao, Xing; Zhao, Nan; NEW JOURNAL OF PHYSICS, (2016) Absolute rotation detection by Coriolis force measurement using optomechanics Sankar Davuluri and Yong Li; New J. Phys., 18, (2016) Method for identifying electromagnetically induced transparency in a tunable circuit quantum electrodynamics system Liu, Qi-Chun; Li, Tie-Fu; Luo, Xiao-Qing; Zhao, Hu; Xiong, Wei; Zhang, Ying-Shan; Chen, Zhen; Liu, J. S.; Chen, Wei; Nori, Franco; Tsai, J. S.; You, J. Q.; PHYSICAL REVIEW A, 93, (2016) Optimal quantum parameter estimation in a pulsed quantum optomechanical system Zheng, Qiang; Yao, Yao; Li, Yong; PHYSICAL REVIEW A, 93, (2016) Nonreciprocal conversion between microwave and optical photons in electro-optomechanical systems Xu, Xun-Wei; Li, Yong; Chen, Ai-Xi; Liu, Yu-xi; PHYSICAL REVIEW A, 93, (2016) Quantum Langevin approach for non-markovian quantum dynamics of the spin-boson model Zhou, Zheng-Yang; Chen, Mi; Yu, Ting; You, J. Q.; PHYSICAL REVIEW A, 93, (2016) 14 Cross-Kerr effect on an optomechanical system Xiong, Wei; Jin, Da-Yu; Qiu, Yueyin; Lam, Chi-Hang; You, J. Q.; PHYSICAL REVIEW A, 93, (2016) 15 Ground-state cooling of quantum systems via a one-shot measurement Pyshkin, P. V.; Luo, Da-Wei; You, J. Q.; Wu, Lian-Ao; PHYSICAL REVIEW A, 93, (2016) 16 Holonomic quantum computation in the ultrastrong-coupling regime of circuit QED Yimin Wang, Jiang Zhang, Chunfeng Wu, J. Q. You, and G. Romero; PHYSICAL REVIEW A, 94, (2016) 17 Suppression of two-body collisional losses in an ultracold gas via the Fano effect Jie, Jianwen; Zhang, Yawen; Zhang, Peng; PHYSICAL REVIEW A, 93, (2016) 18 Negative refraction in Mobius molecules Y. N. Fang; Yao She; Qing Ai and C. P. Sun; PHYSICAL REVIEW A, 94 (4), (2016) 19 Classical analog of Stuckelberg interferometry in a two-coupled-cantilever-based optomechanical system Hao Fu; Zhi-cheng Gong; Tian-hua Mao; Chang-pu Sun; Su Yi; Yong Li; and Geng-yu Cao; PHYSICAL REVIEW A, 94 (4), (2016) 20 Detecting macroscopic quantum coherence with a cavity optomechanical system Zheng, Qiang; Xu, Jianwei; Yao, Yao; Li, Yong; PHYSICAL REVIEW A, 94, (2016) 21 Information-carrying Hawking radiation and the number of microstate for a black hole Cai, Qing-yu; Sun, Chang-pu; You, Li; NUCLEAR PHYSICS B, 93, (2016) 22 Ab initio study of thermodynamically consistent equation of state of warm dense aluminum plasma Gao, Xiang; Chen, Liang; Valencia, Ramon; Xia, Weiyi; Gao, Weiwei; Han, Xiao-Ying; Li, Jia-Ming; Zhang, Peihong; PHYSICS OF PLASMAS, 23, (2016)

61 Angle-dependent quantum Otto heat engine based on coherent dipole-dipole coupling Su, Shan-He; Luo, Xiao-Qing; Chen, Jin-Can; Sun, Chang-Pu; EPL, 115, (2016) Two-state vector formalism and quantum interference Hashmi, F. A.; Li, Fu; Zhu, Shi-Yao; Zubairy, M. Suhail; JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 49, (2016) Intimate relationship between spectroscopy and collisions: a scenario to calculate relevant atomic data for astrophysics Gao, Xiang; Han, Xiao-Ying; Li, Jia-Ming; JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 49, (2016) Coherent state transfer through a multi-channel quantum network: Natural versus controlled evolution passage Chen, Bing; Li, Yong; SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 59, (2016) Quantum correlation in dephasing decay and its effect on interference in three-level systems Li, Fu; Zheng, Hang; Zhu, Shi-Yao; JOURNAL OF MODERN OPTICS, 63, (2016) Invertible condition of quantum Fisher information matrix for a mixed qubit Yue, Ping; Ge, Li; Zheng, Qiang; EUROPEAN PHYSICAL JOURNAL D, 70, 8 (2016) Hyperfine interaction mediated electric-dipole spin resonance: the role of frequency modulation Li, Rui; PHYSICA SCRIPTA, 91, (2016) Quantification of Symmetry Fang, Yi-Nan; Dong, Guo-Hui; Zhou, Duan-Lu; Sun, Chang-Pu; COMMUNICATIONS IN THEORETICAL PHYSICS, 65, (2016) Quasi-one Dimensional Topological Insulator: Mobius Molecular Devices in Peierls Transition Zhi-Rui Gong; Zhi Song; and Chang-Pu Sun; COMMUNICATIONS IN THEORETICAL PHYSICS, 66, (2016) Interesting Features of Ionization Potentials for Elements (Z <= 119) along the Periodic Table Gu, Chun; Jin, Rui; Zeng, De-Ling; Yue, Xian-Fang; Gao, Xiang; Li, Jia-Ming; CHINESE PHYSICS LETTERS, 33, (2016) 离化态原子基态电子结构特征与轨道竞争规律金锐高翔曾德灵顾春岳现房李家明 ; Acta Phys. Sin., 65, (2016) 材料与能源研究部 MATERIALS AND ENERGY DIVISION 1 2 The correlation between fragility, density, and atomic interaction in glass-forming liquids Lijin Wang, Pengfei Guan, W. H. Wang; THE JOURNAL OF CHEMICAL PHYSICS, 145, (2016) Atomic scale observation of oxygen delivery during silver oxygen nanoparticle catalyzed oxidation of carbon nanotubes Yonghai Yue, Datong Yuchi, Pengfei Guan, Jia Xu, Lin Guo, Jingyue Liu; NATURE COMMUNICATIONS, 7 (2016) PUBLICATIONS 59-60

62 续表 Unveiling atomic-scale features of inherent heterogeneity in metallic glass by molecular dynamics simulations Hu, Y. C.; Guan, P. F.; Li, M. Z.; Liu, C. T.; Yang, Y.; Bai, H. Y.; Wang, W. H.; PHYSICAL REVIEW B, 93, (2016) Interface orbital engineering of large-gap topological states: Decorating gold on a Si(111) surface Huang, Bing; Jin, Kyung-Hwan; Zhuang, Houlong L.; Zhang, Lizhi; Liu, Feng; PHYSICAL REVIEW B, 93, (2016) Calcium-decorated carbon nanostructures for the selective capture of carbon dioxide Jahyun Koo, Hyeonhu Bae, Lei Kang, Bing Huang, Hoonkyung Lee; Physical Chemistry Chemical Physics, 18 (2016) Catalytic Activity of MS2 Monolayer for Electrochemical Hydrogen Evolution Fan, Xiaoli; Wang, Shiyao; An, Yurong; Lau, Woonming; JOURNAL OF PHYSICAL CHEMISTRY C, 120 (2016) Phenylalkylamine passivation of organolead halide perovskites enabling high-efficiency and air-stable photovoltaic cells Feng Wang, Wei Geng, Yang Zhou, Hong-Hua Fang, Chuan-Jia Tong, Maria Antonietta Loi, Li-Min Liu, Ni Zhao; ADVANCED MATERIALS, 28 (2016) New Insights into Defect-Mediated Heterostructures for Photoelectrochemical Water Splitting An, Xiaoqiang; Li, Tong; Wen, Bo; Tang, Junwang; Hu, Ziyu; Liu, Li-Min; Qu, Jiuhui; Huang, C. P.; Liu, Huijuan; ADVANCED ENERGY MATERIALS, 6, (2016) Thiolate-Mediated Photoinduced Synthesis of Ultrafine Ag2S Quantum Dots from Silver Nanoparticles Yitao Cao, Wei Geng, Run Shi, Lu Shang, Geoffrey I. N. Waterhouse, Limin Liu, Li-Zhu Wu, Chen-Ho Tung, Yadong Yin, Tierui Zhang; Angewandte Chemie International Edition, 55 (2016) 10 Enhanced Thermoelectric Properties of Cu2SnSe3 by (Ag, In)-Co-Doping Yuyang Li, Guanghua Liu, Tengfei Cao, Li-Min Liu, Jiangtao Li, Kexin Chen, Laifeng Li, Yemao Han, and Min Zhou; Advanced Functional Materials, 26 (2016) 11 Platinum single atom and cluster catalysis of the hydrogen evolution reaction Niancai Cheng, Samantha Stambula, Da Wang, Mohammad Norouzi Banis, Jian Liu, Adam Riese, Biwei Xiao, Ruying Li, Tsun-Kong Sham, Li-Min Liu, Gianluigi A. Botton, and Xueliang Sun; Nature Communications, 7, (2016) 12 Unusual Li-Ion Transfer Mechanism in Liquid Electrolytes: A First-Principles Study Zhen-Kun Tang, John S. Tse, and Li-Min Liu; Journal of Physical Chemistry Letters, 7 (2016) 13 A new sulfur host based on metallic and polar TiO@carbon hollow spheres for advanced lithium-sulfur batteries Zhen Li, Jintao Zhang, Buyuan Guan, Da Wang, Li-Min Liu, Xiong Wen (David) Lou; Nature Communications, 7, (2016) 14 Ultrahigh capacitive performance of three-dimensional electrode nanomaterials based on alpha-mno(2) nanocrystallines induced by doping Au through A-scale channels Lv, Qiying; Sun, Hongyu; Li, Xibo; Xiao, Junwu; Xiao, Fei; Liu, Limin; Luo, Jun; Wang, Shuai; NANO ENERGY, 21 (2016) 15 Electrocatalysis enhancement of iron-based catalysts induced by synergy of methanol and oxygen-containing groups Yan, Xingxu; Tang, Zhenkun; Xu, Xin; Fang, Fang; Song, Dongsheng; Liu, Jianguo; Lu, Shanfu; Liu, Li-Min; Luo, Jun; Zhu, Jing; NANO ENERGY, 21 (2016)

63 16 Ultra-small B2O3 nanocrystals grown in situ on highly porous carbon microtubes for lithium-iodine and lithiumsulfur batteries Su, Zhong; Tong, Chuan-Jia; He, De-Qing; Lai, Chao; Liu, Li-Min; Wang, Chao; Xi, Kai; JOURNAL OF MATERIALS CHEMISTRY A, 4 (2016) 17 An electron injection promoted highly efficient electrocatalyst of FeNi3@GR@Fe-NiOOH for oxygen evolution and rechargeable metal-air batteries Wang, Xin; Liu, Xiangye; Tong, Chuan-Jia; Yuan, Xiaotao; Dong, Wujie; Lin, Tianquan; Liu, Li-Min; Huang, Fuqiang; JOURNAL OF MATERIALS CHEMISTRY A, 4 (2016) 18 Multifunctional Nitrogen-Doped Loofah Sponge Carbon Blocking Layer for High-Performance Rechargeable Lithium Batteries Gu, Xingxing; Tong, Chuan-Jia; Rehman, Sarish; Liu, Li-Min; Hou, Yanglong; Zhang, Shanqing; ACS APPLIED MATERIALS & INTERFACES, 8 (2016) 19 Phosphorene ribbons as anode materials with superhigh rate and large capacity for Li-ion batteries Wang, Da; Guo, Gen-Cai; Wei, Xiao-Lin; Liu, Li-Min; Zhao, Shi-Jin; JOURNAL OF POWER SOURCES, 302 (2016) 20 The Effect of Excess Electron and hole on CO2 Adsorption and Activation on Rutile (110) surface Yin, Wen-Jin; Wen, Bo; Bandaru, Sateesh; Krack, Matthias; Lau, M. W.; Liu, Li-Min; SCIENTIFIC REPORTS, 6, (2016) 21 In-Situ High-Resolution Transmission Electron Microscopy Investigation of Overheating of Cu Nanoparticles Chen, Chunlin; Hu, Ziyu; Li, Yanfen; Liu, Limin; Mori, Hirotaro; Wang, Zhangchang; SCIENTIFIC REPORTS, 6, (2016) 22 Water Film Adsorbed on the alpha-al2o3(0001) Surface: Structural Properties and Dynamical Behaviors from First-Principles Molecular Dynamics Simulations Ma, Shang-Yi; Liu, Li-Min; Wang, Shao-Qing; JOURNAL OF PHYSICAL CHEMISTRY C, 120 (2016) 23 Potential Application of Metal Dichalcogenides Double-Layered Heterostructures as Anode Materials for Li-Ion Batteries Wang, Da; Liu, Li-Min; Zhao, Shi-Jin; Hu, Zi-Yu; Liu, Hao; JOURNAL OF PHYSICAL CHEMISTRY C, 120 (2016) 24 Cu2ZnSnS4 Nanocrystals as Highly Active and Stable Electrocatalysts for the Oxygen Reduction Reaction Xuelian Yu, Da Wang, Jingjing Liu, Zhishan Luo, Li-Min Liu, Guangjin Zhang, Yihe Zhang and Andreu Cabot; Journal of Physical Chemistry C, 120 (2016) 25 Ball-milling synthesis of ZnO@sulphur/carbon nanotubes and Ni (OH)(2)@sulphur/carbon nanotubes composites for high-performance lithium-sulphur batteries Gu, Xingxing; Tong, Chuan-jia; Wen, Bo; Liu, Li-min; Lai, Chao; Zhang, Shanqing; ELECTROCHIMICA ACTA, 196 (2016) 26 A strain or electric field induced direct bandgap in ultrathin silicon film and its application in photovoltaics or photocatalysis Cao, Tengfei; Wang, Da; Geng, Dong-Sheng; Liu, Li-Min; Zhao, Jijun; PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18 (2016) 27 Electric field and strain tunable electronic structures in monolayer Black Phosphorus Cao, Tengfei; Li, Xibo; Liu, Limin; Zhao, Jijun; COMPUTATIONAL MATERIALS SCIENCE, 112 (2016) PUBLICATIONS 61-62

64 续表 28 Spatial separation of photo-generated electron-hole pairs in BiOBr/BiOI bilayer to facilitate water splitting Zhen-Kun Tang, Wen-Jin Yin, Le Zhang, Bo Wen, Deng-Yu Zhang, Li-Min Liu & Woon-Ming Lau; SCIENTIFIC REPORTS, 6, (2016) 29 Robust vanadium pentoxide electrodes for sodium and calcium ion batteries: thermodynamic and diffusion mechanical insights Da Wang, Hao Liu, Joshua David Elliott, Li-Min Liu, Woon-Ming Lau; JOURNAL OF MATERIALS CHEMISTRY A, (2016) 30 High performance NiO nanosheets anchored on three-dimensional nitrogen-doped carbon nanotubes as a binderfree anode for lithium ion batteries Jian Wu, Wen-Jin Yin, Wei-Wei Liu, Pan Guo, Guobiao Liu, Xicuan Liu, Dongsheng Geng, Woon-Ming Lau, Hao Liu, Li-Min Liu; JOURNAL OF MATERIALS CHEMISTRY A, 4 (2016) 31 Structures and Electronic Properties of Different CH3NH3PbI3/TiO2 Interface: A First-Principles Study Geng, Wei; Tong, Chuan-Jia; Liu, Jiang; Zhu, Wenjun; Lau, Woon-Ming; Liu, Li-Min; SCIENTIFIC REPORTS, 6, (2016) Three-dimensional hierarchical interwoven nitrogen-doped carbon nanotubes/coxni1-x-layered double hydroxides ultrathin nanosheets for high-performance supercapacitors Wu, Jian; Liu, Wei-Wei; Wu, Yu-Xuan; Wei, Ting-Cha; Geng, Dongsheng; Mei, Jun; Liu, Hao; Lau, Woon- Ming; Liu, Li-Min; ELECTROCHIMICA ACTA, 203 (2016) Effect of intermixing at CdS/CdTe interface on defect properties Ji-Sang Park, Ji-Hui Yang, Teresa Barnes, Su-Huai Wei; APPLIED PHYSICS LETTERS, 109, (2016) Review on first-principles study of defect properties of CdTe as a solar cell absorber Ji-Hui Yang, Wan-Jian Yin, Ji-Sang Park, Jie Ma, Su-Huai Wei; SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 31, (2016) 35 Orbital-frustration-induced ordering in semiconductor alloys Liu, Kai; Yin, Wanjian; Chen, Shiyou ;Gong, X. G. ;Wei, S. -H.; Xiang, H. J.; PHYSICAL REVIEW B, 93, (2016) Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier Yuanyue Liu, Paul Stradins, Su-Huai Wei; SCIENCE ADVANCES, 2, (2016) Non-Radiative Carrier Recombination Enhanced by Two-Level Process: A First-Principles Study Yang, Ji-Hui; Shi, Lin; Wang, Lin-Wang; Wei, Su-Huai; SCIENTIFIC REPORTS, 6, (2016) Two-Dimensional SiS Layers with Promising Electronic and Optoelectronic Properties: Theoretical Prediction Yang, Ji-Hui; Zhang, Yueyu; Yin, Wan-Jian; Gong, X. G.; Yakobson, Boris I.; Wei, Su-Huai; NANO LETTERS, 16 (2016) 39 Polymerization of defect states at dislocation cores in InAs Park, Ji-Sang; Kang, Joongoo; Yang, Ji-Hui; McMahon, W. E.; Wei, Su-Huai; JOURNAL OF APPLIED PHYSICS, 119, (2016) 40 First-principles study of roles of Cu and Cl in polycrystalline CdTe Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang; Metzger, Wyatt; Wei, Su-Huai; JOURNAL OF APPLIED PHYSICS, 119, (2016)

65 41 Suppress carrier recombination by introducing defects: The case of Si solar cell Liu, Yuanyue; Stradins, Paul; Deng, Huixiong; Luo, Junwei; Wei, Su-Huai; APPLIED PHYSICS LETTERS, 108, (2016) Origin of the Distinct Diffusion Behaviors of Cu and Ag in Covalent and Ionic Semiconductors Hui-Xiong Deng, Jun-Wei Luo, Shu-Shen Li, and Su-Huai Wei; PHYSICAL REVIEW LETTERS, 117, (2016) Fast Self-Diffusion of Ions in CH3NH3PbI3: the Interstiticaly Mechanism versus Vacancy-Assisted Mechanism Ji-Hui Yang,Wan-Jian Yin, Ji-Sang Park,and Su-Huai Wei; Journal of Materials Chemistry A, 4 (2016) A new insight into p p stacking involving remarkable orbital interactions Rundong Zhao and Rui-Qin Zhang; Physical Chemistry Chemical Physics, 18, (2016) Low-dimensional ScO2 with tunable electronic and magnetic properties: first-principles studies Zhang, Hui; Tong, Chuan-Jia; Wu, Jian; Yin, Wen-Jin; Zhang, Yan-Ning; JOURNAL OF PHYSICS- CONDENSED MATTER, 28, (2016) First-Principles Studies on the Structural Stability of Spinel ZnCo2O4 as an Electrode Material for Lithium-ion Batteries Wei-Wei Liu, M. T. Jin, W. M. Shi, J. G. Deng, Woon-Ming Lau & Y. N. Zhang; SCIENTIFIC REPORTS, 6, (2016) Enhanced Absorption and Diffusion Properties of Lithium on B,N,VCdecorated Graphene Mengting Jin, L. C. Yu, W. M. Shi, J. G. Deng& Y. N. Zhang; SCIENTIFIC REPORTS, 6, (2016) 复杂系统研究部 COMPLEX SYSTEMS DIVISION XFEL data analysis for structural biology Haiguang Liu; John C. H. Spence; QUANTITATIVE BIOLOGY (2016) Facilitating model reconstruction for single-particle scattering using small-angle X-ray scattering methods Ma, Shufen; Liu, Haiguang; JOURNAL OF APPLIED CRYSTALLOGRAPHY, 49 (2016) Diffusion of Ellipsoids in Bacterial Suspensions Peng, Yi; Lai, Lipeng; Tai, Yi-Shu; Zhang, Kechun; Xu, Xinliang; Cheng, Xiang; PHYSICAL REVIEW LETTERS, 116, (2016) Computational investigations on polymerase actions in gene transcription and replication: Combining physical modeling and atomistic simulations Yu, Jin; CHINESE PHYSICS B, 25, (2016) Entropy Production of Nanosystems with Time Scale Separation Wang, Shouwen, K Kawaguchi, S Sasa, Tang, Leihan; PHYSICAL REVIEW LETTERS, 117, (2016) Analytic Solution of the Ornstein-Zernike Relation for Inhomogeneous Liquids He, Yan, Stuart A Rice, Xu Xinliang; JOURNAL OF CHEMICAL PHYSICS, 145, (2016) PUBLICATIONS 63-64

66 应用与计算数学研究部 APPLIED AND COMPUTATIONAL MATHEMATICS DIVISION The velocity tracking problem for Wick-stochastic Navier-Stokes flows using Weiner chaos expansion Liang, Hong; Hou, Lisheng; Ming, Ju; JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS, 307 (2016) A Recovery Based Linear Finite Element Method For 1D Bi-Harmonic Problems Chen, Hongtao; Zhang, Zhimin; Zou, Qingsong; JOURNAL OF SCIENTIFIC COMPUTING, 68 (2016) Efficient implementation to numerically solve the nonlinear time fractional parabolic problems on unbounded spatial domain Dongfang Lia, Jiwei Zhang; JOURNAL OF COMPUTATIONAL PHYSICS, 322 (2016) Mean-field regime and Thomas-Fermi approximations of trapped Bose-Einstein condensates with higher-order interactions in one and two dimensions Ruan, Xinran; Cai, Yongyong; Bao, Weizhu; JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 49, (2016) Superconvergence of Local Discontinuous Galerkin Methods for One-Dimensional Linear Parabolic Equations Waixiang Cao; Zhimin Zhang; MATHEMATICS OF COMPUTATION, 85 (2016) Hydrodynamic Theories for Flows of Active Liquid Crystals and the Generalized Onsager Principle Yang, Xiaogang; Li, Jun; Forest, M. Gregory; Wang, Qi; ENTROPY, 18, 202 (2016) A Numerical Study of Complex Reconstruction in Inverse Elastic Scattering Hu, Guanghui; Li, Jingzhi; Liu, Hongyu; Wang, Qi; COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 19 (2016) Near-field Imaging Point-like Scatterers and Extended Elastic Solid in a Fluid Yin, Tao; Hu, Guanghui; Xu, Liwei; COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 19 (2016) A 3D Multi-Phase Hydrodynamic Model for Cytokinesis of Eukaryotic Cells Zhao, Jia; Wang, Qi; COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 19 (2016) Numerical Blow-Up of Nonlinear Parabolic Integro-Differential Equations on Unbounded Domain Hermann Brunner; Tao Tang; Jiwei Zhang; JOURNAL OF SCIENTIFIC COMPUTING, 68 (2016) Stochastic Steady-State Navier-Stokes Equations with Additive Random Noise Gunzburger, Max D.; Hou, Lisheng; Ming, Ju; JOURNAL OF SCIENTIFIC COMPUTING, 66 (2016) A decoupled energy stable scheme for a hydrodynamic phase-field model of mixtures of nematic liquid crystals and viscous fluids Zhao, Jia; Yang, Xiaofeng; Shen, Jie; Wang, Qi; JOURNAL OF COMPUTATIONAL PHYSICS, 305 (2016) 13 Error estimates in the energy space for a Gautschi-type integrator spectral discretization for the coupled nonlinear Klein-Gordon equations Xu, Zhiguo; Dong, Xuanchun; Yuan, Yongjun; JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS, 292 (2016) 14 Numerical Shooting Methods for Optimal Boundary Control and Exact Boundary Control of 1-D Wave Equations Hou, L. Steven; Ming, Ju; Yang, Sung-Dae; INTERNATIONAL JOURNAL OF NUMERICAL ANALYSIS AND MODELING, 13 (2016)

67 Superconvergence Points of Fractional Spectral Interpolation Zhao, Xuan; Zhang, Zhimin; SIAM JOURNAL ON SCIENTIFIC COMPUTING, 38 (2016) Role of the active viscosity and self-propelling speed in channel flows of active polar liquid crystals Yang, Xiaogang; Wang, Qi; SOFT MATTER, 12 (2016) Optimization-Based Shrinking Dimer Method for Finding Transition States Zhang, Lei; Du, Qiang; Zheng, Zhenzhen; SIAM JOURNAL ON SCIENTIFIC COMPUTING, 38 (2016) 18 Necessary Conditions for Convergence of Difference Schemes for Fractional-Serivative Two-Point Boundary Value Problems Martin Stynes, E.O'Riordan & J.L.Gracia; BIT NUMERICAL MATHEMATICS, 56, 4 (2016) A Caputo Two-Point Boundary Value Problem: Existence, Uniqueness and Regularity of A Solution Martin Stynes; MODELLING AND ANALYSIS INFORMATION SYSTEM, 23, 3 (2016) A Spectral Collocation Method for A Weakly Singular Volterra Integral Equation of the Second Kind Huang, Can & Martin Stynes; ADVANCED COMPUTATIONAL MATHEMATICS, 42, 5 (2016) Hessin Recovery for Finite Element Methods Guo, Hailong, Zhang, Zhimin, Zhao, Ren; MATHEMATICS OF COMPUTATION (2016) Mathematical and Numerical Analysis of Time-Dependent Ginzburg--Landau Equations in Nonconvex Polygons Li, Buyang, Zhang, Zhimin; MATHEMATICS OF COMPUTATION (2016) Numeircal Solution to A Linearized Time Fractional KDV Equation on Unbounded Domains Zhang, Qian, Zhang, Jiwei, Jiang, Shidong, Zhang, Zhimin; MATHEMATICS OF COMPUTATION, (2016) Optimal Superconvergence of Energy Conserving Local Discontinuous Galerkin Methods for Wave Equations Cao, Waixiang, Li, Dongfang, Zhang, Zhimin; COMMUNICATION IN COMPUTATIONAL PHYSICS, (2016) 25 Ultraconvergence of Finite Element Method by Richardson Extrapolation for Elliptic Problems with Constant Coefficients He, Wenming, Lin, Runchang, Zhang, Zhimin; SIAM Journal on Numerical Analysi, 54, 4 (2016) 26 Fully Discretized Energy Stable Schemes for Hydrodynamic Equations Governing Two-Phase Viscous Fluid Flows Gong, Yuezheng, Liu, Xinfeng, Wang, Qi; JOURNAL OF SCIENTIFIC COMPUTING, 69 (2016) 27 A Conservative Fourier Pseudo-Spectral Method for the Nonlinear SchrödingerEequation Gong, Yuezheng, Wang, Qi, Wang, Yushun and Cai, Jiaxiang; JOURNAL OF COMPUTATIONAL PHYSICS, 328 (2016) 28 Structure-Preserving Galerkin POD Reduced-Order Modeling of Hamiltonian Systems Gong, Yuezheng, Wang, Qi, Wang, Zhu; COMPUTATIONAL METHODS IN APPLIED MECHANICS AND ENGINEERING, (2016) Modeling Antimicrobial Tolerance and Treatment of Heterogeneous Biofilms Zhao, Jia, P Seeluangsawat, Wang, Qi; MATHEMATICAL BIOSCIENCES, 282 (2016) Energy Stable Numerical Schemes for A Hydrodynamic Model of Nematic Liquid Crystals Zhao, Jia, Yang, Xiaogang, Li, Jun, Wang, Qi ; SIAM JOURNAL ON SCIENTIFIC COMPUTING, 38 (2016) PUBLICATIONS 65-66

68 续表 Convergence of A Fast Explicit Operator Splitting Method for the Rpitaxial Growth Model with Slope Selection Li, Xiao, Qiao, Zhonghua, Zhang, Hui; SIAM JOURNAL ON NUMERICAL ANALYSIS (2016) A Second-order Convex Splitting Scheme for a Cahn-Hilliard Equation with Variable Interfacial Parameters Li, Xiao, Qiao, Zhonghua, Zhang, Hui; JOURNAL OF COMPUTATIONAL MATHEMATICS (2016) Symmetric High Order Gautschi-type Exponential Wave Integrators Pseudospectral Method for the Nonlinear Klein-Gordon Equation in the Nonrelativistic Limit Regime Wang, Yan, Zhao Xiaofei; INTERNATIONAL JOURNAL OF NUMERICAL ANALYSIS AND MODELING (2016) Artificial Boundary Conditions for Nonlocal Heat Equations on Unbounded Domain Zhang, Wei, Zhang, Jiwei, Du, Qiang; COMMUNICATIONS IN COMPUTATIONAL PHYSICS, 21 (2016) A Numerical Analysis of the Weak Galerkin Method for the Helmholtz Equation with High Wave Number Du, Yu, Wu, Haijun, Zhang, Zhimin; COMMUNICATIONS IN COMPUTATIONAL PHYSICS (2016) A posteriori error analysis of multipoint flux mixed finite element methods for interface problems Shaohong Du, Runchang Lin, and Zhimin Zhang, Advances in Computational Mathematics 42-4 (2016), Too much regularity may force too much uniqueness Martin Stynes, FRACTIONAL CALCULUS AND APPLIED ANALYSIS, 19, 6, (2016). 力学研究部 MECHANICS DIVISION Lattice Boltzmann simulation of separation phenomenon in a binary gaseous flow through a microchannel Wang, Liang; Xu, Zimian; Guo, Zhaoli; JOURNAL OF APPLIED PHYSICS, 120 (2016) A solution to the reversible embedding problem for finite Markov chains Jia, Chen; STATISTICS & PROBABILITY LETTERS, 116 (2016) Simplification of irreversible Markov chains by removal of states with fast leaving rates Jia, Chen; JOURNAL OF THEORETICAL BIOLOGY, 400 (2016) Spectrally accurate Stokes eigen-modes on isosceles triangles Chen, Lizhen; Labrosse, Gerard; Lallemand, Pierre; Luo, Li-Shi; COMPUTERS & FLUIDS, 132 (2016) Model simplification and loss of irreversibility Jia, Chen; PHYSICAL REVIEW E, 93, (2016) Nonequilibrium Enhances Adaptation Efficiency of Stochastic Biochemical Systems Jia, Chen; Qian, Minping; PLOS ONE, 11 (2016) Application of New Absorbing Boundary Condition with Finite Volume Schemes Loh, Ching Y.; AIAA JOURNAL, 54 (2016) An improved weakly compressible SPH method for simulating free surface flows of viscous and viscoelastic fluids Xu, Xiaoyang; Deng, Xiao-Long; COMPUTER PHYSICS COMMUNICATIONS, 201 (2016)

69 计算方法研究部 ALGORITHMS DIVISION Biaxial strain effect on electronic structure tuning in antimonene-based van der Waals heterostructures Hao Lu, Junfeng Gao, Ziyu Hu*, and Xiaohong Shao; RSC ADVANCES, 6 (2016) New ultra-incompressible phases of NbB4 predicted from firstprinciples Xiaofeng Li, Ligang Han, Yunshan Hou, HaiyanYan, Ziyu Hu*, Shengli Zhang; PHYSICS LETTERS A, 6 (2016) Influences of the Pb 6s2 lone pair effect and quantum size effect on the diffusion of oxygen atoms on Pb(111) films ZiYu Hu, Hao Lu, Sheng-Li Zhang, Hai-Bo Zeng; RSC ADVANCES, 6 (2016) 4 On the Inf-Sup Constant of a Triangular Spectral Method for the Stokes Equations Su, Yanhui; Chen, Lizhen; Li, Xianjuan; Xu, Chuanju; COMPUTATIONAL METHODS IN APPLIED MATHEMATICS, 16 (2016) 5 Semiconductor-topological insulator transition of two-dimensional SbAs induced by biaxial tensile strain Zhang, Shengli; Xie, Meiqiu; Cai, Bo; Zhang, Haijun; Ma, Yandong; Chen, Zhongfang; Zhu, Zhen; Hu, Ziyu; Zeng, Haibo; PHYSICAL REVIEW B, 93, (2016) 6 Quantum mechanical modeling the emission pattern and polarization of nanoscale light emitting diodes Rulin Wang, Yu Zhang, Fuzhen Bi, Thomas Frauenheim, GuanHua Chene and ChiYung Yam*; NANOSCALE, 8 (2016) 7 Bandgap engineering of GaN nanowires Ming, Bang-Ming; Wang, Ru-Zhi; Yam, Chi-Yung; Xu, Li-Chun; Lau, Woon-Ming; Yan, Hui; AIP ADVANCES, 6, (2016) PUBLICATIONS 67-68

70 学术活动 EVENTS WORKSHOPS & CONFERENCES (2016) 中心主办 合办的学术会议 时间 Date 会议名称 Title Algorithms Forum (3) on Finite Element Methods for DFT Workshop on Numerical Methods of Nonlinear Problems 非线性问题数值方法研讨会 The 6th Workshop on Quantum Many-Body Computation 第六届量子多体计算会议 The 4th International Workshop on Frontiers in Quantum Optics and Quantum Information: Optomechanics meets circuit QED 第四届国际量子光学与量子信息前沿研讨会 : 光力学遇到电路 QED International Workshop on Nonlinear Partial Differential Equations and Scientific Computing International Conference on Algorithms and Applications for Excited State Electronic Structure Theories 激发态电子结构的算法与应用研讨会 BAIL 2016 : International Conference on Boundary And Interior Layers -- Computational and Asymptotic Methods 边界与内部层国际会议 (BAIL 2016) International Workshop on Spin Coherence and Topological Order in Semiconductor Nanosystems 半导体纳米系统自旋相干性与拓扑序列国际研讨会 International CECAM-Workshop on Approximate Quantum Methods in the ab initio World 国际 CECAM 研讨会 - 从头计算方法領域中的近似量子力学方法 Workshop on Protein Structure, Dynamics and Functions 蛋白质结构 动力学和功能研讨会 Mini-workshop on Inverse Scattering Problems Forum on Computational Science at the Extreme Scale Workshop on Imaging and Algorithm 成像与算法研讨会 The 3rd International Workshop on Frontiers in Quantum Optics and Quantum Information Workshop on Recent Progress in Theoretical and Computational Studies of 2D Materials

71 TUTORIALS (2016) 培训班 (2016) 时间 Date 会议名称 Title 统计物理春季班重整化群方法及其应用 谱方法春季班 能源材料设计与表征培训班 Summer Short Course on Monte Carlo methods and Applications 量子相干及拓扑序培训会议 等离子体中基本原子过程及其计算方法培训班 如需了解更多会议详情, 请浏览 : For more details about Workshops & Conferences in CSRC, please visit: EVENTS 69-70

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73 EVENTS 71-72

74 CSRC COLLOQUIUM ON SCIENTIFIC FRONTIERS 前沿讲座 2016 年共 13 期 ( 总 55 期 ) Beyond the Rayleigh Limit in Optical Lithography Inverse Problems: Analysis, Computation, and Applications Suhail Zubairy Department of Physics and Astronomy, Texas A&M University, USA 包刚 (Gang Bao) 浙江大学数学科学学院 School of Mathematical Sciences, Zhejiang University Los Alamos National Laboratory (USA), and University of Rochester (USA) Fast Spectral Methods: Algorithms, Analysis and Applications Peter Milonni Electromagnetic Momenta and Forces in Dispersive Dielectric Media 沈捷 (Jie Shen) Purdue University (USA) and Xiamen University (China) Phages versus Bacteria: Competition, Diversity and Immunity Electodynamics Simulations of Topological Insulators and Materials Design for Hydrogen Storage The Niels Bohr Institute, University of Copenhagen, Denmark Department of Physics and Astronomy, Seoul National University, Korea Kim Sneppen Jisoon Ihm 时间方向的离散与自适应 南方科技大学 South University of Science and Technology of China THE PHOTON CONCEPT: From Planck to Bose, Einstein to Yang and Mo-Zhi to Pan Texas A&M University and Princeton University, USA 汤涛 (Tao Tang) Marlan Scully

75 Quantum Crystals, Quantum Computing and Quantum Cognition Molecular Dynamics Simulations from the Perspective of Biology Kavli Institute for Theoretical Physics, UC Santa Barbara, USA Departments of Molecular and Cell Biology and Chemistry, University of California, Berkeley, USA Matthew Fisher John Kuriyan A Glimpse of Vision in Our Brain: from a Cortical Network to Visual Attention 10M-Core Scalable Fully-Implicit Solver for Nonhydrostatic Atmospheric Dynamics 李兆平 (Zhao-Ping Li) University College London, UK 杨超 (Chao Yang) 中科院软件研究所 Institute of Software, CAS Mechanical Non-equilibrium Condensed Matter Physics: Nanofriction SISSA, and ICTP, Trieste, Italy Erio Tosatti CSRC SEMINAR 专题报告 中心积极邀请国内外相关领域重要学者举行专题报告, 活跃学术氛围, 激发学术思维 2016 年中心共举办 专题讲座 123 期 ( 总 558 期 ), 报告人来自国内 香港 台湾 美国 英国 法国 德国 澳大利亚 新加坡 加拿大 瑞士 西班牙 葡萄牙 荷兰 挪威 新西兰 日本等著名高校及科研单位 CSRC invites national and overseas leading researchers to give academic seminars. In 2016, CSRC has already held 123 seminars. 如需了解更多报告信息, 请浏览 : For more details about Seminars in CSRC, please visit: EVENTS 73-74

76 COLLABOR- 合作交流 ATIONS 北京计算科学研究中心非常重视与科研机构及高校的合作, 在积极组织承办国内外学术会议之时, 也鼓励 科研人员与国内外其他科研机构之间的互访交流, 扩展学术视野和扩大学术影响 目前已与国际数所科研机构 签署了合作协议, 为打造中心作为国际一流的开展计算科学及相关学科交叉研究的综合平台而不断努力 To facilitate scientific interactions between CSRC scientists and scientists elsewhere, CSRC has developed partnerships with several universities and research institutions around the world. Besides engaging in long-term scientific collaborations, CSRC staff also host conferences, workshops, and seminars with collaborators. Through these activities, CSRC is working towards extending the frontier in computational science research and improving its competitive edge and prestige. 国际合作伙伴 INTERNATIONAL PARTNERSHIP Institute for Quantum Computing, University of Waterloo, Canada University of Warwick, UK 英国华威大学 The Hong Kong University of Science and Technology, China 香港科技大学 Commissariat à l'énergie atomique et aux énergies alternatives, France Department of Physics, the Chinese University of Hong Kong, China Department of Physics, National Taiwan Normal University, China Center for Simulational Physics, The University of Georgia, USA RIkagaku KENkyusho/Institute of Physical and Chemical Research, Japan Hearne Institute for Theoretical Physics, Louisiana State University, USA College of Sciences, Old Dominion University, USA Korea Institute for Advanced Study, South Korea 美国奥多明尼昂大学韩国高等科学院 加拿大滑铁卢大学 法国原子能与可替代能源委员会香港中文大学 国立台湾师范大学美国乔治亚大学 日本理化学研究所美国路易斯安那州立大学

77 学术访问 VISITORS 中心在加强与科研机构及高校的合作交流, 积极组织承办国内外学术会议之余, 也鼓励科研人员与国内外其他科研机构之间的互访交流 成立至今, 中心接待了来自 20 多个国家和地区的访问学者超过 2000 余人次, 中心科研人员外出参加学术交流活动超过 1200 余人次 其中,2016 年中心来访学者超过了 320 人次, 中心人员外出学术交流 300 余人次 中心欢迎国内外各机构相关专业的科研人员和教师, 以访问学者和客座研究人员的形式来访, 进行短期或 长期合作研究 中心也与同行们一起举办学术活动如会议 讲习班等 在中心访问期间, 中心将提供一定的生 活和住房补贴 Since its establishment, more than 2000 visiting scholars from over 20 countries and regions have visited CSRC. CSRC faculty members went out for academic exchange for more than 1200 times. During the year 2016, CSRC has hosted over 320 visiting scholars. CSRC warmly welcomes scientists around the world to visit for collaboration and exchange. CSRC frequently hosts academic activities such as conferences, workshops, and seminars together with its counterparts. Living allowance and housing subsidies are provided during visitor's stay at CSRC 亚太物理学会联合会理事代表团访问中心 The AAPPS Council Delegation Visited CSRC 香港中文大学物理系代表团访问中心 CUHK-Physics Delegation Visited CSRC 韩国高等科学院代表团访问中心 The KIAS Delegation Visited CSRC 法国驻华大使馆科技副参赞访问中心 Deputy Counselor of Science and Technology of French Embassy in China Visited CSRC 与香港科技大学签署合作协议 Collaborative Agreement Signed between CSRC and HKUST 法国驻华大使馆科技副参赞参观天河二号计科中心集群 QOQI4 国际会议海报讨论 The 4th International Workshop on Frontiers in Quantum Optics and Quantum Information 优秀本科生夏令营 CSRC Undergraduate Summer CampQuantum Optics and Quantum Information COLLABORATIONS / VISITORS 75-76

78 CSRC HOME- 科研大楼 BUILDING 计科中心科研大楼 中关村软件园一二期鸟瞰图 大厅 中庭院 学术报告厅 学术讨论区 学术会议室

79 博士后办公室 客座教授办公室 健身房 访问学者办公室 餐厅 CSRC HOME-BUILDING 77-78

80 天河二号 - 计科中心集群系统 Cluster Tianhe2-JK 14112cores The CSRC is equipped with the state of art high performance computing facilities, which include a dedicated in-house 14,000+ core cluster TianHe2-JK in addition to many smaller clusters. For more details about CSRC Computing, please visit: ac.cn/en/facility/cmpt/ 131.1TB Memory 809TFlops 集群系统 CPU+GPU+Phi(Mic) 1440TB disks 2304TB back-up disks 80Gb/s QDR CSRC HOME-BUILDING 79