Reporter: Dr. Wenhui Mi，Rutgers University

Introduction:

Wenhui Mi, obtained his doctorate in condensed matter physics from the State Key Laboratory of superhard materials of Jilin University in June 2016, and successively did postdoctoral research at Duke univesty and Rutgers University in the United States. He has long been committed to the development of first principles large-scale (million atoms) electronic structure theory and related calculation software, and has achieved a series of landmark results. In recent five years, he has published more than ten academic theses in WIREs: Comput. Mol. Sci. , JPCL , JCTC, Phys. Rev. B ，Comput. Phys. Commun and so on as first / corresponding author. And participated in the research and development of relevant computing software as a major contributor.

Abstract:

Material simulation based on the first principle method can not only reveal the micro mechanism of material properties, but also an effective means to design and discover new materials. However, the simulation of real materials (such as nano devices, alloy doping, complex interfaces, etc.) often requires millions or even hundreds of millions of atoms. Because the calculation amount of the traditional first principle method increases exponentially with the increase of the number of atoms in the simulation system, it can only simulate the system within 1000 atoms, which seriously limits its application in material simulation and design. Therefore, it is an urgent problem to develop first principle calculation methods and software suitable for simulating tens of thousands or even hundreds of millions of atoms. We have been committed to solving the above key problems for a long time. Starting from subsystem density functional theory and trackless density functional theory, we have developed a series of calculation methods and software with linear scale: the quasi linear scale nonlocal subsystem density functional theory is proposed for the first time, and the relevant first principle open source software package eQE is developed. A series of advanced kinetic energy functional (Mi-Genova-Pavanello(MGP), LDA-MGP(LMGP),revHC) have been developed to expand the application range of orbital free density functional theory, so that it can be applied to the simulation and design of real materials such as quantum dots, complex interfaces, nano devices and so on; A new algorithm for OE-SCF density optimization is proposed. The related computing software (ATLAS and DFTpy) is developed to break the limit of the traditional first principle software simulation system, making it possible to calculate millions or even billions of atomic level first principle calculations.

Report time: 10:00, Friday, July 9, 2021

Report location: Tencent Conference, https://meeting.tencent.com/s/NYTHVXOMhEL6    ID: 888 879 592

Hosted by: Institute of atomic and molecular physics