QWalk: A quantum Monte Carlo program for electronic structure

被引：130

作者：

Wagner, Lucas K. ^{[1
,2
,3
]}

Bajdich, Michal ^{[1
,2
]}

Mitas, Lubos ^{[1
,2
]}

机构：

[1] N Carolina State Univ, Ctr High Performance Simulat, Raleigh, NC 27695 USA

[2] N Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA

[3] CNS Grp, Berkeley, CA 94720 USA

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 2009年 / 228卷 / 09期

基金：

美国国家科学基金会;

关键词：

Monte Carlo; Stochastic methods; Quantum mechanics; GROUND-STATE; WAVE-FUNCTIONS; RANDOM-WALK; PSEUDOPOTENTIALS; EQUATION; ENERGY;

D O I：

10.1016/j.jcp.2009.01.017

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We describe QWalk, a new computational package capable of performing quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of quantum Monte Carlo methods. It is open-source, licensed under the GPL, and available at the web site http://www.qwalk.org. (C) 2009 Elsevier Inc. All rights reserved.

引用

页码：3390 / 3404

页数：15

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