Algorithms for Electronic Structure Models

Jianfeng Lu

Duke University
Barton Lectures in Computational Mathematics


Date: Friday, October 26, 2018
Time: 4:00 pm - 5:00 pm
Location: Petty 150
Refreshments at 3:30 p.m. in Petty 116

Electronic structure theory has become a workhorse for first principle prediction of properties of chemical and materials systems. In this talk, after introducing the basic elements of electronic structure theory, we will discuss the density fitting procedure for the lowrank approximation of pair products of eigenfunctions of Hamiltonian operator. We will give estimates of the numerical rank of the pair products of eigenfunctions. We will also introduce the interpolative separable density fitting (ISDF) algorithm, which reduces the computational scaling of the lowrank approximation and can be used for efficient algorithms for electronic structure calculations. Based on joint works with Stefan Steinerberger, Kyle Thicke, and Lexing Ying.