SOME IDENTITIES IN DENSITY-FUNCTIONAL THEORY

被引：47

作者：

PARR, RG ^{[1
]}

LIU, SB ^{[1
]}

KUGLER, AA ^{[1
]}

NAGY, A ^{[1
]}

机构：

[1] LAJOS KOSSUTH UNIV, INST THEORET PHYS, H-4010 DEBRECEN, HUNGARY

来源：

PHYSICAL REVIEW A | 1995年 / 52卷 / 02期

关键词：

D O I：

10.1103/PhysRevA.52.969

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Various density-functional relations are established involving functional expansions for quantities of interest. The central identity expresses an arbitrary well-behaved functional F[rho] in terms of the actual density rho(x) and the functional derivatives of F[rho] evaluated at the density rho(x). A number of useful consequences of the formulas are given.

引用

页码：969 / 976

页数：8

共 20 条

[1] DENSITY FUNCTIONAL CALCULATIONS OF MOLECULAR-BOND ENERGIES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (08) :4524-4529

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3]

Bethe H.A., 1986, INTERMEDIATE QUANTUM

[4]

CEDILLO A, COMMUNICATION

[5] RATIONAL-FUNCTION REPRESENTATION FOR ACCURATE EXCHANGE ENERGY FUNCTIONALS [J].

DEPRISTO, AE ;

KRESS, JD .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (03) :1425-1428

[6] EXACT EXCHANGE-ONLY POTENTIALS AND THE VIRIAL RELATION AS MICROSCOPIC CRITERIA FOR GENERALIZED GRADIENT APPROXIMATIONS [J].

ENGEL, E ;

VOSKO, SH .

PHYSICAL REVIEW B, 1993, 47 (20) :13164-13174

[7] DENSITY-DETERMINED ORTHONORMAL ORBITAL APPROACH TO ATOMIC-ENERGY FUNCTIONALS [J].

GHOSH, SK ;

PARR, RG .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (07) :3307-3315

[8] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

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

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

KOHN, W ;

SHAM, LJ .

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

[10] EXACT HIERARCHY OF EQUATIONS FOR THE KINETIC-ENERGY FUNCTIONAL [J].

KUGLER, AA .

PHYSICAL REVIEW A, 1990, 41 (07) :3489-3502

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