Atom-centered potentials to describe dispersion forces in density functional theory

被引:7
作者
Lin, I-Chun [1 ]
Roethlisberger, Ursula [1 ]
机构
[1] Ecole Polytech Fed Lausanne, Lab Computat Chem & Biochem, CH-1015 Lausanne, Switzerland
关键词
density functional theory; dispersion forces; dispersion-corrected atom-centered potentials;
D O I
10.2533/chimia.2008.231
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
London dispersion forces are of primordial importance in chemical and biological systems. The Kohn-Sham formalism of density functional theory combined with many popular approximated exchange-correlation functionals either provides sporadic results or fails completely to account for these forces. Dispersion-corrected atom-centered potentials mimic the effect of these forces via atomic orbital-dependent nonlocal potentials whose parameters are obtained by calibrating against references of chosen accuracy. This scheme has shown encouraging outcomes despite its empiricism; the aim of this communication is to give a brief review on the development and applications to date of this promising approach.
引用
收藏
页码:231 / 234
页数:4
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