Higher-accuracy van der Waals density functional

被引：2284

作者：

Lee, Kyuho ^{[1
]}

Murray, Eamonn D. ^{[1
]}

Kong, Lingzhu ^{[1
]}

Lundqvist, Bengt I. ^{[2
,3
]}

Langreth, David C. ^{[1
]}

机构：

[1] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA

[2] Chalmers, Dept Appl Phys, SE-41296 Gothenburg, Sweden

[3] Tech Univ Denmark, Ctr Atom Scale Mat Design, Dept Phys, DK-2800 Kongens Lyngby, Denmark

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 08期

基金：

美国国家科学基金会;

关键词：

THOMAS-FERMI MODEL; 1ST-PRINCIPLES; APPROXIMATION; ENERGIES;

D O I：

10.1103/PhysRevB.82.081101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient correction in determining the vdW kernel. The predicted binding energy, equilibrium separation, and potential-energy curve shape are close to those of accurate quantum chemical calculations on 22 duplexes. We anticipate the enabling of chemically accurate calculations in sparse materials of importance for condensed matter, surface, chemical, and biological physics.

引用

页数：4

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