封校不停学，携手在云端—材料科学专家学者在线系列讲座（二十九）

报告题目：Large scale electronic structure calculations and material property simulations

报告人：汪林望 研究员（中科院半导体研究所）

主持人（邀请人）：张立军

报告时间：2022年6月9日14:00---16:00

线上会议ID：583-980-416

主办单位：汽车材料教育部重点实验室，菠菜导航网228118

报告摘要：Material properties often emerge in large systems containing thousands of atoms, while the conventional density functional theory can only be applied to systems with a few hundred atoms. In this talk, I will present some of our recent researches in large system calculations. This includes the simulation for microelectronic devices, as well as machine learning force field simulations for mechanical properties. I will also discuss our approach for developing electronic density based machine learning force field. Finally, I will discuss the application of grand canonical method in simulating the electrochemical reactions.

报告人简介：Prof. Lin-Wang Wang obtained his B.S. degree at Shanghai Jiao Tong University (1985) and completed his Ph.D. at Cornell University (1991). After working as a postdoc for four years at Cornell University and the Renewable Energy National Laboratory, he started working in Lawrence Berkeley National Laboratory, Berkeley, CA, U.S. (Senior Staff Scientist, 1999-2021). He is currently chief scientist in Semiconductor Institute, CAS, and chief scientific advisor in LongXun Kuang Teng Inc. He has published more than 400 papers including Science, Nature, Nat. Mater., Nat. Commun., Adv. Mater., PRL, JACS, etc. with more than 32,000 citations. The current h-index value is 87. He is a fellow of the American Physical Society and the first Chinese recipient of the Gordon Bell Prize.

He has 30 years of experience in large scale electronic structure calculations. He has worked in O(N) electronic structure calculations in early 1990s. Worked with Alex Zunger, he invented the folded spectrum method which pushed the limit of nonselfconsistent electronic structure calculations from 100 atoms to thousands of atoms. He developed a linear combination of bulk bands (LCBB) method for semiconductor heterostructrure electronic structure calculations, which allows the calculation of million atom devices. He developed generalized moments method which calculates the density of state and optical absorption spectra of a given system without explicit calculation of its eigenstates. He also developed a popular parallel total energy plane wave pseudopotential program (PEtot). He invented a charge patching method, which enables the ab initio accuracy thousand atom calculations for nanosystems. He has developed a linear scaling three dimensional fragment method (LS3DF), which can be used to selfconsistently calculate systems with tens of thousands of atoms. Recently, he developed a new algorithm for real-time time-dependent DFT calculations which accelerates the traditional algorithms by hundreds of times.