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
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