The Role of Occupation Numbers in HKS Theory

被引：12

作者：

Harris, J. ^{[1
]}

机构：

[1] Oak Ridge Natl Lab, Div Met & Ceram, Oak Ridge, TN USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1979年 / 16卷

关键词：

D O I：

10.1002/qua.560160821

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：

The role of the occupation numbers for the density in calculations of the Hohenberg-Kohn-Sham or Hartree-Fock-Slater type. is discussed in detail, with particular reference to multiplet problems. It is argued that, in general, fractional occupations should not be used even when holes exist below the Fermi level in the solution of the self-consistency equations.

引用

页码：189 / 193

页数：5

共 9 条

[1] EXCHANGE AND CORRELATION IN ATOMS, MOLECULES, AND SOLIDS BY SPIN-DENSITY FUNCTIONAL FORMALISM [J].

GUNNARSSON, O ;

LUNDQVIST, BI .

PHYSICAL REVIEW B, 1976, 13 (10) :4274-4298

[2]

GUNNARSSON O, 1977, J CHEM PHYS, V67, P3970, DOI 10.1063/1.435414

[3] SURFACE-ENERGY OF A BOUNDED ELECTRON-GAS [J].

HARRIS, J ;

JONES, RO .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1974, 4 (08) :1170-1186

[4]

HARRIS J, 1978, PHYS REV A, V18, P2159, DOI 10.1103/PhysRevA.18.2159

[5] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[6] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[7]

LEVY M, COMMUNICATION

[8]

Slater J.C., 1974, QUANTUM THEORY MOL S, V4

[9] CALCULATION OF MULTIPLET ENERGIES BY HARTREE-FOCK-SLATER METHOD [J].

ZIEGLER, T ;

RAUK, A ;

BAERENDS, EJ .

THEORETICA CHIMICA ACTA, 1977, 43 (03) :261-271

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