On preconditioning the self-consistent field iteration in real-space Density Functional Theory

被引：15

作者：

Kumar, Shashikant ^{[1
]}

Xu, Qimen ^{[1
]}

Suryanarayana, Phanish ^{[1
]}

机构：

[1] Georgia Inst Technol, Coll Engn, Atlanta, GA 30332 USA

来源：

CHEMICAL PHYSICS LETTERS | 2020年 / 739卷

基金：

美国国家科学基金会;

关键词：

Density Functional Theory; Real-space; Fourier-space; Kerker preconditioner; Resta preconditioner; FINITE-DIFFERENCE FORMULATION; CONVERGENCE ACCELERATION; PARALLEL IMPLEMENTATION; SPARC ACCURATE; KRYLOV METHODS; EFFICIENT; SCHEME; ROBUST;

D O I：

10.1016/j.cplett.2019.136983

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a real-space formulation for isotropic Fourier-space preconditioners used to accelerate the self-consistent field iteration in Density Functional Theory calculations. Specifically, after approximating the pre-conditioner in Fourier space using a rational function, we express its real-space application in terms of the solution of sparse Helmholtz-type systems. Using the truncated-Kerker and Resta preconditioners as representative examples, we show that the proposed real-space method is both accurate and efficient, requiring the solution of a single linear system, while accelerating self-consistency to the same extent as its exact Fourier-space counterpart.

引用

页数：5

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