学术活动
量子材料
CALYPSO晶体结构计算方法与软件
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主讲人: 马琰铭(吉林大学)
地点: 腾讯会议ID:377-375-075
时间: 2022年11月16日 (周三)下午3:00
主持 联系人: 王恩哥
主讲人简介: Prof. Yanming Ma (http://mym.calypso.cn) received his Ph.D (2001) in Jilin University, China, and then worked as a postdoctoral researcher at the Steacie Institute for Molecular Sciences, National Research Council of Canada (2002-2004) and Laboratory of Crystallography in ETH, Switzerland (2006-2008). He is currently a distinguished Au-Chin Tang Professor in College of Physics, and vice President of Jilin University. His research interests mainly focus on development of simulation methods (e.g., CALYPSO at http://www.calypso.cn) on crystal structure prediction and large-scale electronic structure calculations of materials, and the use of these developed methods for design of materials (e.g., hydrogen-rich superconductors and superhard materials, etc) under high pressure conditions. He has published >360 Peer-reviewed papers with more than 24,000 citations, given more than 100 invited talks in conferences and universities, and is the recipient of a highly cited researcher (2017-2021) from Clarivate Analytics. He received the Jamieson Award for High Pressure Science and Technology (2001) and the very first Walter Kohn Prize for Quantum-mechanical Materials and Molecular Modeling (2016).

摘要:

计算科学目前步入快速发展时期,部分计算已经实现了精准预测,在多项原始创新研究上起到了引领作用。计算强烈依赖于计算方法和软件的创新,但我国自主创新的科学计算软件,特别是具有国际影响力的计算软件,寥寥无几。为了提升我国在计算领域的核心竞争力,亟需研发自主创新的科学计算软件。本报告主要介绍我课题组发展的以CALYPSO命名的晶体结构计算方法和软件(依据化学组分就可以计算出晶体结构,详见http://www.calypso.cn)[1,2]。该方法和软件已经被70余个国家的4000余位同行采用开展结构设计研究,在物理、化学、材料、地学等多个学科领域解决了一系列科学问题,所取得的成果已经在PRL、PNAS等期刊发表了1500余篇学术论文。
参考文献:
1.Yanchao Wang, Jian Lv, Li Zhu, and Yanming Ma, Phys. Rev. B 82, 094116 (2010)
2.Yanchao Wang, Jian Lv, Li Zhu, and Yanming Ma, Comput. Phys. Commun. 183, 2063 (2012)

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