Unambiguous exchange-correlation energy density

被引:113
作者
Burke, K [1 ]
Cruz, FG [1 ]
Lam, KC [1 ]
机构
[1] Rutgers State Univ, Dept Chem, Camden, NJ 08102 USA
关键词
D O I
10.1063/1.477479
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
An exact exchange-correlation energy density is constructed using only knowledge of the density dependence of the exchange-correlation energy functional, E-XC. The energy density does not depend on the choice of origin, and allows direct comparison between any functional approximation and the exact quantity. The asymptotic behavior of this energy density contains the exact ionization potential. The relative performance of approximation energy functionals is reflected in this energy density, i.e., the local approximation is moderately accurate, generalized gradient approximations work better, while hybrids with exact exchange work best. The intershell spike in atoms is highlighted in this energy density. The energy density can also be calculated for solids, and has implications for many areas of density-functional theory. (C) 1998 American Institute of Physics. [S0021-9606(98)30243-3].
引用
收藏
页码:8161 / 8167
页数:7
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