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

Kristian Berland; Valentino R. Cooper; Kyuho Lee; Elsebeth Schröder; T. Thonhauser; Per Hyldgaard; Bengt I. Lundqvist

doi:10.1088/0034-4885/78/6/066501

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

Kristian Berland, Valentino R. Cooper, Kyuho Lee, Elsebeth Schröder, T. Thonhauser, Per Hyldgaard, Bengt I. Lundqvist

Materials Science and Technology Div

Research output: Contribution to journal › Article › peer-review

629 Scopus citations

Abstract

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.

Original language	English
Article number	066501
Journal	Reports on Progress in Physics
Volume	78
Issue number	6
DOIs	https://doi.org/10.1088/0034-4885/78/6/066501
State	Published - Jun 1 2015

Funding

Funders	Funder number
National Science Foundation	DMR-1145968
Office of Science	DE-FG02-12ER16362
U.S. Department of Energy
Vetenskapsrådet	VR-2011-4052, VR-2010-4149
Directorate for Mathematical and Physical Sciences	1145968

Keywords

Density functional theory
Intramolecular forces
London dispersion interaction
Molecular crystals
Physisorption
Sparse matter
Van der Waals forces

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10.1088/0034-4885/78/6/066501

Cite this

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abstract = "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.",

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AU - Berland, Kristian

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AU - Lee, Kyuho

AU - Schröder, Elsebeth

AU - Thonhauser, T.

AU - Hyldgaard, Per

AU - Lundqvist, Bengt I.

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AB - 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.

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KW - London dispersion interaction

KW - Molecular crystals

KW - Physisorption

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

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