【大学频道】中国科学院大学卡弗里理论科学研究所呈献 | James R. Chelikowsky

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图 | James R. Chelikowsky

题   目：Real-space methods for the electronic structure problem

报告人：James R. Chelikowsky

单   位：The University of Texas at Austin

时   间：2019-05-30

地   点：中国科学院大学

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报告摘要

Two physical ingredients, pseudopotentials and density functional theory, are widely used and accepted in electronic structure computations for a wide variety of materials applications. If we wish to address large, complex systems, the implementation of these ingredients on high performance computational platforms is vital. Real space grid methods offer a compelling vehicle for such computations. These methods are mathematically robust, very accurate and well suited for modern, massively parallel computing resources. I will illustrate the utility of these methods as implemented in the PARSEC code. Key algorithms in this code include subspace filtering based on Chebyshev polynomials, spectrum splicing for added level of parallelism, Cholesky QR algorithms to improve the performance of orthogonalization. And a 2D partition of the wave functions for efficient matrix-vector operations. Applications will be illustrated for nanostructures containing tens of thousands of atoms.

个人简介

James R. Chelikowsky obtained a BS degree, Summa Cum Laude, in physics from Kansas State University in 1970 and a PhD degree in physics from the University of California at Berkeley in 1975, where he held a National Science Foundation fellowship. He performed postdoctoral work at Bell Laboratories from 1976-1978 and was an assistant professor at the University of Oregon from 1978-1980. From 1980-1987 he worked at Exxon Research and Engineering Corporate Research Science Laboratories. In this capacity, he served as group head in theoretical physics and chemistry. He went to the University of Minnesota in 1987 as a professor within the Department of Chemical Engineering and Materials Science. He was named an Institute of Technology Distinguished Professor at Minnesota in 2001. He assumed his current position as the W.A. "Tex" Moncrief, Jr. Chair of Computational Materials and professor in the Departments of Physics, Chemical Engineering, and Chemistry and Biochemistry in January 2005. His research has made significant contributions within the field of computational materials science. His work has focused on the optical and dielectric properties of semiconductors, surface and interfacial phenomena in solids, point and extended defects in electronic materials, pressure induced amorphization in silicates and disordered systems, clusters and nano-regime systems, diffusion and microstructure of liquids, and the development of high performance algorithms to predict the properties of materials. He has published over 370 papers, including 5 monographs.

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