PARAMETER-FREE EXCHANGE POTENTIAL FOR EXCITATION IN THE DENSITY-FUNCTIONAL THEORY - APPLICATION TO EXCITATION-ENERGIES WITHIN THE FRACTIONAL-OCCUPATION APPROACH

被引：55

作者：

NAGY, A

机构：

[1] Institute of Theoretical Physics, Kossuth Lajos University

来源：

PHYSICAL REVIEW A | 1990年 / 42卷 / 07期

关键词：

D O I：

10.1103/PhysRevA.42.4388

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The density-functional theory for ensembles of fractional occupation formulated by Gross, Oliveira, and Kohn [Phys. Rev. A 37, 2821 (1988)] has been applied. The excitation energies of several atoms have been determined using a parameter-free exchange potential of Gspr [Acta Phys. Hung. 35, 213 (1974)]. The calculated excitation energies are in good agreement with the experimental values. © 1990 The American Physical Society.

引用

页码：4388 / 4390

页数：3

共 50 条

[1] EXCITATION-ENERGIES CALCULATED WITH PARAMETER-FREE EXCHANGE POTENTIAL IN THE DENSITY FUNCTIONAL THEORY
NAGY, A
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1991, 24 (22) : 4691 - 4694
[2] EXCITATION-ENERGIES FROM DENSITY-FUNCTIONAL ORBITAL ENERGIES
LEVY, M
PHYSICAL REVIEW A, 1995, 52 (06): : R4313 - R4315
[3] EXCITATION-ENERGIES IN THE LOCAL-DENSITY FUNCTIONAL THEORY
NAGY, A
ANDREJKOVICS, I
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1994, 27 (02) : 233 - 240
[4] Exchange and correlation kernels at the resonance frequency: Implications for excitation energies in density-functional theory
Gonze, X
Scheffler, M
PHYSICAL REVIEW LETTERS, 1999, 82 (22) : 4416 - 4419
[5] Excitation energies from time-dependent density-functional theory
Petersilka, M
Gossmann, UJ
Gross, EKU
PHYSICAL REVIEW LETTERS, 1996, 76 (08) : 1212 - 1215
[6] Direct Extraction of Excitation Energies from Ensemble Density-Functional Theory
Yang, Zeng-hui
Pribram-Jones, Aurora
Burke, Kieron
Ullrich, Carsten A.
PHYSICAL REVIEW LETTERS, 2017, 119 (03)
[7] Exact exchange-correlation kernel for dynamic response properties and excitation energies in density-functional theory
Gorling, A
PHYSICAL REVIEW A, 1998, 57 (05): : 3433 - 3436
[8] Application of the subspace density functional theory to the excitation energies of molecules
Glushkov, VN
Theophilou, AK
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2002, 35 (10) : 2313 - 2324
[9] DENSITY-FUNCTIONAL THEORY OF EXCITATION-SPECTRA OF SEMICONDUCTORS - APPLICATION TO SI
WANG, CS
PICKETT, WE
PHYSICAL REVIEW LETTERS, 1983, 51 (07) : 597 - 600
[10] Parameter-free calculation of response functions in time-dependent density-functional theory
Sottile, F
Olevano, V
Reining, L
PHYSICAL REVIEW LETTERS, 2003, 91 (05)

← 1 2 3 4 5 →