van der Waals forces in density functional theory: a ... - IOPscience

May 15, 2015 - was applied to a number of simple test cases including the. Ar dimer. Figure 9 shows its interaction energy as a function of separation. The differences between the non self-consistent and the fully self-consistent results are minimal, at least at larger separations. The bottom panel shows that the forces cal-.
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Reports on Progress in Physics

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REVIEW ARTICLE

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

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Reports on Progress in Physics Rep. Prog. Phys. 78 (2015) 066501 (41pp)

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

Review Article

van der Waals forces in density functional theory: a review of the vdW-DF method Kristian Berland1,5, Valentino R Cooper2, Kyuho Lee3,4, Elsebeth Schröder5, T Thonhauser6, Per Hyldgaard5 and Bengt I Lundqvist7 1

  Centre for Materials Science and Nanotechnology, SMN, University of Oslo, NO-0318 Oslo, Norway   Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6114, USA 3   Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA 4   Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA 94720, USA 5   Microtechnology and Nanoscience, MC2, Chalmers University of Technology, SE-412 96 Göteborg, Sweden 6   Department of Physics, Wake Forest University, Winston-Salem, NC 27109, USA 7   Department of Applied Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden 2

E-mail: [email protected] Received 29 April 2014, revised 20 December 2014 Accepted for publication 14 January 2015 Published 15 May 2015

Invited by Mei-Yin Chou 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. Keywords: van der Waals forces, London dispersion interaction, sparse matter, density functional theory, physisorption, molecular crystals, intramolecular forces (Some figures may appear in colour only in the online journal)

1. Introduction

of density functional theory (DFT); the van der Waals density functional (vdW-DF). For reviews on other methods and approaches we direct the reader to references [2–10]. Identified in 1873, there is a force that today attracts more interest than ever. It was first introduced in a doctoral thesis by Johannes Diderik van der Wa