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

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

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

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

Journal Article · Fri May 15 00:00:00 UTC 2015 · Reports on Progress in Physics

DOI:https://doi.org/10.1088/0034-4885/78/6/066501· OSTI ID:1185492

Berland, Kristian ^[1]; Cooper, Valentino R. ^[2]; Lee, Kyuho ^[3]; Schröder, Elsebeth ^[4]; Thonhauser, T. ^[5]; Hyldgaard, Per ^[4]; Lundqvist, Bengt I. ^[4]

Univ. of Oslo (Norway); Chalmers Univ. of Technology, Goteborg (Sweden)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Chalmers Univ. of Technology, Goteborg (Sweden)
Wake Forest Univ., Winston-Salem, NC (United States)

We review a density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology. 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.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725; SC0008688

OSTI ID:: 1185492

Alternate ID(s):: OSTI ID: 1238887
OSTI ID: 22544880

Journal Information:: Reports on Progress in Physics, Journal Name: Reports on Progress in Physics Journal Issue: 6 Vol. 78; ISSN 0034-4885

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials Peng, Haowei; Perdew, John P. Physical Review B, Vol. 95, Issue 8 https://doi.org/10.1103/physrevb.95.081105	journal	February 2017
Simple way to apply nonlocal van der Waals functionals within all-electron methods Tran, Fabien; Stelzl, Julia; Koller, David Physical Review B, Vol. 96, Issue 5 https://doi.org/10.1103/physrevb.96.054103	journal	August 2017
Exfoliation energy, quasiparticle band structure, and excitonic properties of selenium and tellurium atomic chains Andharia, Eesha; Kaloni, Thaneshwor P.; Salamo, Gregory J. Physical Review B, Vol. 98, Issue 3 https://doi.org/10.1103/physrevb.98.035420	journal	July 2018
van der Waals density functional with corrected C 6 coefficients Berland, K.; Chakraborty, D.; Thonhauser, T. Physical Review B, Vol. 99, Issue 19 https://doi.org/10.1103/physrevb.99.195418	journal	May 2019
Tuning the van der Waals Interaction of Graphene with Molecules via Doping Huttmann, Felix; Martínez-Galera, Antonio J.; Caciuc, Vasile Physical Review Letters, Vol. 115, Issue 23 https://doi.org/10.1103/physrevlett.115.236101	journal	December 2015
Novel Pd 2 Se 3 Two-Dimensional Phase Driven by Interlayer Fusion in Layered PdSe 2 Lin, Junhao; Zuluaga, Sebastian; Yu, Peng Physical Review Letters, Vol. 119, Issue 1 https://doi.org/10.1103/physrevlett.119.016101	journal	July 2017
Nonlocal van der Waals functionals for solids: Choosing an appropriate one Tran, Fabien; Kalantari, Leila; Traoré, Boubacar Physical Review Materials, Vol. 3, Issue 6 https://doi.org/10.1103/physrevmaterials.3.063602	journal	June 2019
Benchmarking van der Waals-treated DFT: The case of hexagonal boron nitride and graphene on Ir(111) Schulz, Fabian; Liljeroth, Peter; Seitsonen, Ari P. Physical Review Materials, Vol. 3, Issue 8 https://doi.org/10.1103/physrevmaterials.3.084001	journal	August 2019
Cubic and tetragonal perovskites from the random phase approximation Jia, Fanhao; Kresse, Georg; Franchini, Cesare Physical Review Materials, Vol. 3, Issue 10 https://doi.org/10.1103/physrevmaterials.3.103801	journal	October 2019
Group-IV monochalcogenide monolayers: Two-dimensional ferroelectrics with weak intralayer bonds and a phosphorenelike monolayer dissociation energy Poudel, Shiva P.; Villanova, John W.; Barraza-Lopez, Salvador Physical Review Materials, Vol. 3, Issue 12 https://doi.org/10.1103/physrevmaterials.3.124004	journal	December 2019
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation Peng, Haowei; Yang, Zeng-Hui; Perdew, John P. Physical Review X, Vol. 6, Issue 4 https://doi.org/10.1103/physrevx.6.041005	journal	October 2016
Time-dependent density-functional description of nuclear dynamics Nakatsukasa, Takashi; Matsuyanagi, Kenichi; Matsuo, Masayuki Reviews of Modern Physics, Vol. 88, Issue 4 https://doi.org/10.1103/revmodphys.88.045004	journal	November 2016
Wavelike charge density fluctuations and van der Waals interactions at the nanoscale Ambrosetti, Alberto; Ferri, Nicola; DiStasio, Robert A. Science, Vol. 351, Issue 6278 https://doi.org/10.1126/science.aae0509	journal	March 2016
Solid-State Testing of a Van-Der-Waals-Corrected Exchange-Correlation Functional Based on the Semiclassical Atom Theory Terentjev, Aleksandr; Cortona, Pietro; Constantin, Lucian Computation, Vol. 6, Issue 1 https://doi.org/10.3390/computation6010007	journal	January 2018
Exploring the Adsorption Mechanism of Tetracene on Ag(110) by STM and Dispersion-Corrected DFT Liang, Zhaofeng; Tian, Qiwei; Zhang, Huan Crystals, Vol. 10, Issue 1 https://doi.org/10.3390/cryst10010013	journal	December 2019
Dirac Cones in Graphene, Interlayer Interaction in Layered Materials, and the Band Gap in MoS2 Yakovkin, Ivan Crystals, Vol. 6, Issue 11 https://doi.org/10.3390/cryst6110143	journal	November 2016
Van der Waals Density Functional Theory vdW-DFq for Semihard Materials Peng, Qing; Wang, Guangyu; Liu, Gui-Rong Crystals, Vol. 9, Issue 5 https://doi.org/10.3390/cryst9050243	journal	May 2019
Unified Assessment of the Effects of Van der Waals Interactions on the Structural and Electronic Properties of Some Layered Organic Solids κ-(BEDT-TTF)2X Lazić, Predrag; Milat, Ognjen; Gumhalter, Branko Crystals, Vol. 9, Issue 7 https://doi.org/10.3390/cryst9070348	journal	July 2019
Synthesis and Characterization of Halloysite/Carbon Nanocomposites for Enhanced NSAIDs Adsorption from Water Szczepanik, Beata; Rędzia, Nina; Frydel, Laura Materials, Vol. 12, Issue 22 https://doi.org/10.3390/ma12223754	journal	November 2019
In Silico Strategies in Tuberculosis Drug Discovery Macalino, Stephani Joy Y.; Billones, Junie B.; Organo, Voltaire G. Molecules, Vol. 25, Issue 3 https://doi.org/10.3390/molecules25030665	journal	February 2020
An Overview of Self-Consistent Field Calculations Within Finite Basis Sets Lehtola, Susi; Blockhuys, Frank; Van Alsenoy, Christian Molecules, Vol. 25, Issue 5 https://doi.org/10.3390/molecules25051218	journal	March 2020
Adsorption of NO Gas Molecules on Monolayer Arsenene Doped with Al, B, S and Si: A First-Principles Study Wang, Keliang; Li, Jing; Huang, Yu Processes, Vol. 7, Issue 8 https://doi.org/10.3390/pr7080538	journal	August 2019
Communication: Charge-Population Based Dispersion Interactions for Molecules and Materials Stöhr, Martin; Michelitsch, Georg S.; Tully, John C. arXiv https://doi.org/10.48550/arxiv.1604.02493	text	January 2016
An overview of self-consistent field calculations within finite basis sets Lehtola, Susi; Blockhuys, Frank; Van Alsenoy, Christian arXiv https://doi.org/10.48550/arxiv.1912.12029	text	January 2019

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