NEW NONLOCAL EXCHANGE-ENERGY FUNCTIONAL FROM A KINETIC-ENERGY-DENSITY PADE-APPROXIMANT MODEL

被引：15

作者：

CEDILLO, A

ROBLES, J

GAZQUEZ, JL

机构：

来源：

PHYSICAL REVIEW A | 1988年 / 38卷 / 04期

关键词：

D O I：

10.1103/PhysRevA.38.1697

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

引用

页码：1697 / 1701

页数：5

共 25 条

[1] AN ATOMIC KINETIC-ENERGY FUNCTIONAL WITH FULL WEIZSACKER CORRECTION [J].

ACHARYA, PK ;

BARTOLOTTI, LJ ;

SEARS, SB ;

PARR, RG .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA-PHYSICAL SCIENCES, 1980, 77 (12) :6978-6982

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

BECKE, AD .

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

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

BECKE, AD .

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

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

BECKE, AD .

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

[5] AN EXCHANGE ENERGY FUNCTIONAL BASED ON THE DIRAC AND THE FERMI-AMALDI APPROXIMATIONS [J].

CEDILLO, A ;

ORTIZ, E ;

GAZQUEZ, JL ;

ROBLES, J .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (12) :7188-7192

[6]

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

[7] KINETIC-ENERGY FUNCTIONALS VIA PADE APPROXIMATIONS [J].

DEPRISTO, AE ;

KRESS, JD .

PHYSICAL REVIEW A, 1987, 35 (01) :438-441

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

DEPRISTO, AE ;

KRESS, JD .

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

[9]

FISCHER CF, 1977, HARTREEFOCK METHOD A

[10] GRADIENT EXPANSION OF THE EXCHANGE ENERGY FROM AN APPROXIMATE DENSITY-POTENTIAL RELATION [J].

GALVAN, M ;

GAZQUEZ, JL .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (07) :4203-4204

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