DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR

被引：49029

作者：

BECKE, AD

机构：

来源：

PHYSICAL REVIEW A | 1988年 / 38卷 / 06期

关键词：

D O I：

10.1103/PhysRevA.38.3098

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

引用

页码：3098 / 3100

页数：3

共 22 条

[1] EXACT RESULTS FOR THE CHARGE AND SPIN-DENSITIES, EXCHANGE-CORRELATION POTENTIALS, AND DENSITY-FUNCTIONAL EIGENVALUES [J].

ALMBLADH, CO ;

VONBARTH, U .

PHYSICAL REVIEW B, 1985, 31 (06) :3231-3244

[2]

ALMBLADH CO, 1985, DENSITY FUNCTIONAL M

[3] ON THE LARGE-GRADIENT BEHAVIOR OF THE DENSITY FUNCTIONAL EXCHANGE ENERGY [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (12) :7184-7187

[4] HARTREE-FOCK EXCHANGE ENERGY OF AN INHOMOGENEOUS ELECTRON-GAS [J].

BECKE, AD .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (06) :1915-1922

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

BECKE, AD .

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

[6]

Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

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

DEPRISTO, AE ;

KRESS, JD .

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

[8] DENSITY FUNCTIONAL CALCULATIONS FOR ATOMS, MOLECULES AND CLUSTERS [J].

GUNNARSSON, O ;

JONES, RO .

PHYSICA SCRIPTA, 1980, 21 (3-4) :394-401

[9] IMPROVED STATISTICAL EXCHANGE APPROXIMATION FOR INHOMOGENEOUS MANY-ELECTRON SYSTEMS [J].

HERMAN, F ;

VANDYKE, JP ;

ORTENBUR.IB .

PHYSICAL REVIEW LETTERS, 1969, 22 (16) :807-&

[10]

Herman F., 1970, INT J QUANTUM CHEM, V3, P827

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