Communication: A non-empirical correlation factor model for the exchange-correlation energy

被引:29
|
作者
Precechtelova, Jana [1 ,2 ]
Bahmann, Hilke [2 ]
Kaupp, Martin [2 ]
Ernzerhof, Matthias [1 ]
机构
[1] Univ Montreal, Dept Chim, Montreal, PQ H3C 3J7, Canada
[2] Tech Univ Berlin, D-10623 Berlin, Germany
来源
JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 11期
基金
加拿大自然科学与工程研究理事会;
关键词
GENERALIZED GRADIENT APPROXIMATION; MOLECULES; DENSITY;
D O I
10.1063/1.4896057
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
A persistent challenge in density functional theory is the construction of a nonempirical correlation functional that is compatible with the exact exchange energy. To solve this problem, we develop a correlation factor approach in which an exchange hole model, yielding the exact exchange energy, is multiplied by a correlation factor that turns the exchange hole into an exchange-correlation hole. This results in an accurate correlation energy functional that is determined solely through physical constraints. Subject to the properties of the employed exchange hole model, the proposed correlation factor model to the exchange-correlation energy becomes exact in the high-density limit. In this limit, the exchange-correlation energy is dominated by exchange. (C) 2014 AIP Publishing LLC.
引用
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页数:4
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