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

被引:622
|
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
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
收藏
页数:41
相关论文
共 50 条
  • [41] A density functional study of van der Waals interactions
    Kamiya, M
    Tsuneda, T
    Hirao, K
    JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (13): : 6010 - 6015
  • [42] Chemical accuracy for the van der Waals density functional
    Klimes, Jiri
    Bowler, David R.
    Michaelides, Angelos
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (02)
  • [43] van der Waals density functional made accurate
    Hamada, Ikutaro
    PHYSICAL REVIEW B, 2014, 89 (12):
  • [44] Van der Waals interactions at surfaces by density functional theory using Wannier functions
    Silvestrelli, Pier Luigi
    Benyahia, Karima
    Grubisic, Sonja
    Ancilotto, Francesco
    Toigo, Flavio
    JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (07):
  • [45] Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
    Thonhauser, T.
    Cooper, Valentino R.
    Li, Shen
    Puzder, Aaron
    Hyldgaard, Per
    Langreth, David C.
    PHYSICAL REVIEW B, 2007, 76 (12)
  • [46] Improved description of soft layered materials with van der Waals density functional theory
    Graziano, Gabriella
    Klimes, Jiri
    Fernandez-Alonso, Felix
    Michaelides, Angelos
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2012, 24 (42)
  • [47] A Density Functional Theory Study of the Mechanical Properties of Graphane With van der Waals Corrections
    Peng, Qing
    Chen, Zhongfang
    De, Suvranu
    MECHANICS OF ADVANCED MATERIALS AND STRUCTURES, 2015, 22 (09) : 717 - 721
  • [48] On the van-der-Waals forces
    V. P. Maslov
    Mathematical Notes, 2016, 99 : 284 - 289
  • [49] Van der Waals forces in pNRQED
    Shtabovenko, Vladyslav
    XITH CONFERENCE ON QUARK CONFINEMENT AND HADRON SPECTRUM, 2016, 1701
  • [50] SURFACE VAN DER WAALS FORCES
    SLUTSKY, LJ
    LEE, WY
    ISAACS, LL
    BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1974, 19 (03): : 215 - 215