Parallel implementation of time-dependent density functional theory

被引：35

作者：

Burdick, WR

Saad, Y ^{[1
]}

Kronik, L

Vasiliev, I

Jain, M

Chelikowsky, JR

机构：

[1] Univ Minnesota, Dept Comp Sci & Engn, Minneapolis, MN 55455 USA

[2] Weizmann Inst Sci, Dept Mat & Interfaces, IL-76100 Rehovot, Israel

[3] New Mexico State Univ, Dept Phys, Las Cruces, NM 88003 USA

[4] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2003年 / 156卷 / 01期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0010-4655(03)00413-2

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We present a massively parallel implementation of time-dependent density functional theory in real space, aimed at computing optical absorption spectra of realistic systems with hundreds of atoms from first principles. We provide details of the formalism and discuss its implementation, optimization, and efficient parallelization, as well as remaining limitations, in detail. The capabilities of the code are illustrated by calculations of optical properties of hydrogenated silicon quantum dots. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：22 / 42

页数：21

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