期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 182, 期 8, 页码 1657-1662出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2011.04.015
关键词
Density functional theory; Van der Waals interactions; vdW-DF; Monte-Carlo integration
资金
- Austrian Science Fund [S9714]
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.
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