Quantum Monte Carlo for atoms, molecules and solids

被引：53

作者：

Lester, William A., Jr. ^{[1
,2
]}

Mitas, Lubos ^{[3
,4
]}

Hammond, Brian ^{[5
]}

机构：

[1] Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr, Berkeley, CA 94720 USA

[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA

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

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

[5] Microsoft Corp, Great Valley Corp Ctr, Malvern, PA 19355 USA

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 478卷 / 1-3期

基金：

美国国家科学基金会;

关键词：

FREE-BASE PORPHIN; WAVE-FUNCTIONS; EXCITED-STATES; ELECTRONIC-STRUCTURE; TRIPLET ETHYLENE; COUPLED-CLUSTER; TRANSITION; ENERGY; PSEUDOPOTENTIALS; EQUATION;

D O I：

10.1016/j.cplett.2009.06.095

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：

The quantum Monte Carlo (QMC) method has become increasingly important for solution of the stationary Schrodinger equation for atoms, molecules and solids. The method has been shown to exhibit high accuracy that scales better with system size than other ab initio methods. Moreover, as typically implemented, QMC takes full advantage of parallel computing systems. These attributes for electronic structure calculations will be described, as well as recent applications that demonstrate the breadth of the QMC approach. (C) 2009 Elsevier B. V. All rights reserved.

引用

页码：1 / 10

页数：10

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