Communication: Kohn-Sham theory for excited states of Coulomb systems

被引：40

作者：

Ayers, P. W. ^{[1
]}

Levy, M. ^{[2
,3
,4
]}

Nagy, A. ^{[5
]}

机构：

[1] McMaster Univ, Dept Chem & Chem Biol, Hamilton, ON L8S 4M1, Canada

[2] N Carolina Agr & Tech State Univ, Dept Phys, Greensboro, NC 27411 USA

[3] Duke Univ, Dept Chem, Durham, NC 27708 USA

[4] Tulane Univ, Dept Chem, New Orleans, LA 70118 USA

[5] Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary

来源：

JOURNAL OF CHEMICAL PHYSICS | 2015年 / 143卷 / 19期

基金：

加拿大自然科学与工程研究理事会;

关键词：

DENSITY-FUNCTIONAL THEORY; LONG-RANGE BEHAVIOR; FRACTIONALLY OCCUPIED STATES; ATOMIC ELECTRON-DENSITY; EXCITATION-ENERGIES; ASYMPTOTIC-BEHAVIOR; NATURAL ORBITALS; CUSP CONDITIONS; CHARGE-DENSITY; EXCHANGE;

D O I：

10.1063/1.4934963

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：

For obtaining individual excited-state energies and densities of Coulomb electronic systems, by means of an energy stationary principle, it was shown previously that there exists a universal functional of the density, F-Coul[rho], for the kinetic plus electron-electron repulsion part of the total energy. Here, we make knowledge of the existence of F-Coul[rho] practical for calculation by identifying T-s(Coul)[rho], the non-interacting kinetic energy component of F-Coul[rho], and by showing that T-s(Coul)[rho] may be computed exactly by means of orbitals that are obtained through a set of single-particle Kohn-Sham equations. Constraints for obtaining accurate approximations to the remaining unknown component of F-Coul[rho] are presented. (C) 2015 AIP Publishing LLC.

引用

页数：4

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