Colloquium

Scheduled Talk - September 21, 2009 - [ 3:00PM in DH 1064 ]

Lexing Ying
Department of Mathematics & ICES
University of Texas, Austin

"Some Progress on Fast Algorithms of Electron Structure Calculation"

Abstract:
Ab-initio computation in the framework of density functional theory has been widely used to study large quantum systems. The development of fast algorithms for insulating systems has been very successful, however these algorithms perform poorly on metallic systems. In this talk, we discuss some recent progress on developing fast algorithms for electron structure calculation of large metallic systems at low temperature. More specifically, we focus on an optimal rational expansion of the Fermi operator and a fast algorithm for extracting the diagonal of the shifted one-particle effective Hamiltonian. This is a joint work with Lin Lin, Jianfeng Lu, Weinan E, and Roberto Car.