Density functionals and van der Waals interactions at surfaces

被引:5
|
作者
Lundqvist, BI [1 ]
Hult, E
Rydberg, H
Bogicevic, A
Strömquist, J
Langreth, DC
机构
[1] Chalmers, Dept Appl Phys, S-41296 Gothenburg, Sweden
[2] Univ Gothenburg, S-41296 Gothenburg, Sweden
[3] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA
基金
美国国家科学基金会;
关键词
D O I
10.1016/S0079-6816(98)00042-2
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Recent progress in the construction of a density functional for van der Waals interactions is described, towards the background of successes of local and semi-local exchange-correlation density functional for dense matter. The functional should apply for atoms, molecules, surfaces, and other objects. The only input needed consists of the electron densities of the interacting fragments or surfaces, and their static polarizabilities or static image planes, respectively, which can be easily evaluated in a ground-state density-functional calculation. Results for well separated atoms, molecules, and atoms/molecules outside surfaces are in agreement with those of other, more elaborate, calculations. A description of the asymptotic van der Waals interaction between two parallel surfaces is also given.
引用
收藏
页码:149 / 165
页数:17
相关论文
共 50 条
  • [21] Van der Waals interactions studied by density functional theory
    Sato, T
    Tsuneda, T
    Hirao, K
    MOLECULAR PHYSICS, 2005, 103 (6-8) : 1151 - 1164
  • [22] van der Waals interactions in density-functional theory
    Andersson, Y
    Langreth, DC
    Lundqvist, BI
    PHYSICAL REVIEW LETTERS, 1996, 76 (01) : 102 - 105
  • [23] Van der Waals Interactions of Moving Particles with Surfaces of Cylindrical Geometry
    Dedkov, George, V
    UNIVERSE, 2021, 7 (04)
  • [24] Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals
    Hermann, Jan
    Tkatchenko, Alexandre
    PHYSICAL REVIEW LETTERS, 2020, 124 (14)
  • [25] van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
    Berland, Kristian
    Arter, Calvin A.
    Cooper, Valentino R.
    Lee, Kyuho
    Lundqvist, Bengt I.
    Schroder, Elsebeth
    Thonhauser, T.
    Hyldgaard, Per
    JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (18):
  • [26] Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals
    Ambrosio, Francesco
    Miceli, Giacomo
    Pasquarello, Alfredo
    JOURNAL OF CHEMICAL PHYSICS, 2015, 143 (24):
  • [27] Density functionals combined with van der Waals corrections for graphene adsorbed on layered materials
    Tang, Hong
    Chowdhury, Shah Tanvir Ur Rahman
    Tao, Jianmin
    Perdew, John P.
    PHYSICAL REVIEW B, 2020, 101 (19)
  • [28] Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
    Zhang, Cui
    Wu, Jun
    Galli, Giulia
    Gygi, Francois
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011, 7 (10) : 3054 - 3061
  • [29] Hard and soft materials: putting consistent van der Waals density functionals to work
    Frostenson, Carl M.
    Granhed, Erik Jedvik
    Shukla, Vivekanand
    Olsson, Par A. T.
    Schroder, Elsebeth
    Hyldgaard, Per
    ELECTRONIC STRUCTURE, 2022, 4 (01):
  • [30] Van der Waals density functional from multipole dispersion interactions
    de Lima, Neemias Alves
    JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (01):