EXTENSION OF THE LOCAL-SPIN-DENSITY EXCHANGE-CORRELATION APPROXIMATION TO MULTIPLET STATES

被引：47

作者：

BECKE, AD

SAVIN, A

STOLL, H

机构：

[1] UNIV PARIS 06,CNRS,DYNAM INTERACT MOLEC LAB,PARIS,FRANCE

[2] UNIV STUTTGART,INST THEORET CHEM,D-70569 STUTTGART,GERMANY

来源：

THEORETICA CHIMICA ACTA | 1995年 / 91卷 / 3-4期

关键词：

DENSITY-FUNCTIONAL THEORY; MULTIPLETS;

D O I：

10.1007/BF01114982

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：

We investigate a simple generalization of the local-spin-density exchange-correlation approximation of density-functional theory from single to multi-determinantal states. The method is explicitly spin independent and trivially preserves multiplet spin degeneracies. Tests on multiplet splittings in a variety of low-lying configurations of first-row atoms and ions are presented.

引用

页码：147 / 156

页数：10

共 11 条

[1] Parr R.G., Weitao, Density-functional theory of atoms and molecules, pp. 281-317, (1989)
[2] Ziegler T., Rauk A., Baerends E.J., Theor Chim Acta, 43, (1977)
[3] McWeeny R., Rev Mod Phys 32:335 McWeeny R (1992) Methods of molecular quantum mechanics, (1960)
[4] Slater J.C., The Self-consistent field for molecules and solids, (1974)
[5] von Barth U., Phys Rev A, 20, (1979)
[6] Gunnarsson O., Jones R.O., J Chem Phys, 72, (1980)
[7] Vosko S.H., Wilk L., Nusair M., Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Canadian Journal of Physics, 58, (1980)
[8] Perdew J.P., Wang Y., Phys Rev B, 45, (1992)
[9] Slater J.C., Quantum theory of atomic structure, Vols. I and II, (1960)
[10] Perdew J.P., Electronic structure of solids, (1991)

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