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CALYPSO晶體結構計算方法與軟件

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主講人:	馬琰銘(吉林大學)
地點:	騰訊會議ID：377-375-075
時間:	2022年11月16日（周三）下午3:00
主持聯系人:	王恩哥<egwang@pku.edu.cn>
主講人簡介:	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:

計算科學目前步入快速發展時期，部分計算已經實現了精準預測，在多項原始創新研究上起到了引領作用。計算強烈依賴于計算方法和軟件的創新，但我國自主創新的科學計算軟件，特别是具有國際影響力的計算軟件，寥寥無幾。為了提升我國在計算領域的核心競争力，亟需研發自主創新的科學計算軟件。本報告主要介紹我課題組發展的以CALYPSO命名的晶體結構計算方法和軟件（依據化學組分就可以計算出晶體結構，詳見http://www.calypso.cn）[1,2]。該方法和軟件已經被70餘個國家的4000餘位同行采用開展結構設計研究，在物理、化學、材料、地學等多個學科領域解決了一系列科學問題，所取得的成果已經在PRL、PNAS等期刊發表了1500餘篇學術論文。
參考文獻：
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)

附件【20221116 weekly seminar poster.pdf】已下載次

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