Imaging and Computing Seminar

Jianfeng Lu, Courant Institute of Mathematical Sciences, New York University

Efficient basis set for Kohn-Sham density functional theory

Abstract: Kohn-Sham density functional theory (DFT) is one of the most widely used models for electronic structure calculations. The conventional algorithms for Kohn-Sham DFT are however quite expensive which limit the applicability. We aim at development of efficient algorithms to extend ab initio calculation based on Kohn-Sham DFT to larger systems. In this talk, we will discuss recent progress in designing efficient basis set for Kohn-Sham DFT. The proposed method captures the oscillatory behavior of the solution by numerical obtained basis set from solution to local auxiliary problem. The strategy can be also applied to other problems in scientific computing involving local rough coefficients. (Joint work with Weinan E, Lin Lin, and Lexing Ying)