Imaging and Computing Seminar
Jianfeng Lu, Courant Institute of Mathematical Sciences, New York University
Title:
Efficient basis set for Kohn-Sham density functional theory
Abstract:
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)