封校不停學，攜手在雲端—材料科學專家學者在線系列講座（二十九）

報告題目：Large scale electronic structure calculations and material property simulations

報告人：汪林望 研究員（中科院半導體研究所）

主持人（邀請人）：張立軍

報告時間：2022年6月9日14:00---16:00

線上會議ID：583-980-416

主辦單位：汽車材料教育部重點實驗室，伟德bv1946

報告摘要：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.

報告人簡介：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.