Nonlocal van der Waals Density Functional Made Simple

被引：322

作者：

Vydrov, Oleg A. ^{[1
]}

Van Voorhis, Troy ^{[1
]}

机构：

[1] MIT, Dept Chem, Cambridge, MA 02139 USA

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 103卷 / 06期

关键词：

RARE-GAS ATOMS; NONCOVALENT INTERACTIONS; CORRELATION-ENERGY; ELECTRON-GAS; APPROXIMATION; STATES;

D O I：

10.1103/PhysRevLett.103.063004

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We derive a nonlocal correlation functional that adequately describes van der Waals interactions not only in the asymptotic long-range regime but also at short range. Unlike its precursor, developed by Langreth, Lundqvist, and co-workers, the new functional has a simple analytic form, finite for all interelectron separations, well behaved in the slowly varying density limit, and generalized to spin-polarized systems.

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页数：4

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