noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration technique

被引：20

作者：

Nabok, Dmitrii ^{[1
]}

Puschnig, Peter ^{[1
]}

Ambrosch-Draxl, Claudia ^{[1
]}

机构：

[1] Univ Leoben, Chair Atomist Modelling & Design Mat, A-8700 Leoben, Austria

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2011年 / 182卷 / 08期

基金：

奥地利科学基金会;

关键词：

Density functional theory; Van der Waals interactions; vdW-DF; Monte-Carlo integration; ENERGY; EXCHANGE; MATTER;

D O I：

10.1016/j.cpc.2011.04.015

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The treatment of van der Waals interactions in density functional theory is an important field of ongoing research. Among different approaches developed recently to capture these non-local interactions, the van der Waals density functional (vdW-DF) developed in the groups of Langreth and Lundqvist is becoming increasingly popular. It does not rely on empirical parameters, and has been successfully applied to molecules, surface systems, and weakly-bound solids. As the vdW-DF requires the evaluation of a six-dimensional integral, it scales, however, unfavorably with system size. In this work, we present a numerically efficient implementation based on the Monte-Carlo technique for multi-dimensional integration. It can handle different versions of vdW-DF. Applications range from simple dimers to complex structures such as molecular crystals and organic molecules physisorbed on metal surfaces. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：1657 / 1662

页数：6

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