van der Waals forces in density functional theory: a review of the vdW-DF method

被引：659

作者：

Berland, Kristian ^{[1
,5
]}

Cooper, Valentino R. ^{[2
]}

Lee, Kyuho ^{[3
,4
]}

Schroeder, Elsebeth ^{[5
]}

Thonhauser, T. ^{[6
]}

Hyldgaard, Per ^{[5
]}

Lundqvist, Bengt I. ^{[7
]}

机构：

[1] Univ Oslo, Ctr Mat Sci & Nanotechnol, SMN, NO-0318 Oslo, Norway

[2] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA

[3] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA

[4] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA

[5] Chalmers Univ Technol, Microtechnol & Nanosci, MC2, SE-41296 Gothenburg, Sweden

[6] Wake Forest Univ, Dept Phys, Winston Salem, NC 27109 USA

[7] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden

来源：

REPORTS ON PROGRESS IN PHYSICS | 2015年 / 78卷 / 06期

基金：

瑞典研究理事会;

关键词：

van der Waals forces; London dispersion interaction; sparse matter; density functional theory; physisorption; molecular crystals; intramolecular forces; GENERALIZED-GRADIENT-APPROXIMATION; METAL-ORGANIC FRAMEWORKS; EXCHANGE-CORRELATION ENERGY; ELECTRON-GAS; STACKING INTERACTIONS; PARALLEL POLYMERS; WANNIER FUNCTIONS; BINDING-ENERGY; BENZENE DIMER; WORK FUNCTION;

D O I：

10.1088/0034-4885/78/6/066501

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.

引用

页数：41

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