Explicit Particle-number Dependence in Density Functional Theory

被引:0
|
作者
Trickey, Samuel B. [1 ,2 ]
Vela, Alberto [3 ]
机构
[1] Univ Florida, Dept Phys, Quantum Theory Project, Gainesville, FL 32611 USA
[2] Univ Florida, Dept Chem, Gainesville, FL 32611 USA
[3] CINVESTAV, Dept Quim, Colonia San Pedro Zacate 07360, DF, Mexico
关键词
Density functional theory; Hohenberg-Kohn theory; Kohn-Sham theory; particle number dependence; size-consistency; EXCHANGE-CORRELATION ENERGY; KINETIC-ENERGY; SIZE-CONSISTENCY; SYSTEMS;
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
With rare exceptions, explicit particle number dependence (N-e-dependence) in approximate density functionals is viewed as a serious deficiency because of apparent size-consistency issues. In contrast, there are multiple manifestations of explicit N-e-dependence in density functional bounds (including the Gazquez-Robles kinetic energy bound), constraints, and approximations. We argue that these constitute inescapable motivation for exploring N-e-dependent approximate functionals. Doing so would be consistent with a mostly-ignored result of Lieb about properties of the universal functional.
引用
收藏
页码:105 / 110
页数:6
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