KOHN-SHAM DENSITY-FUNCTIONAL THEORY WITHIN A FINITE BASIS SET

被引：446

作者：

POPLE, JA ^{[1
]}

GILL, PMW ^{[1
]}

JOHNSON, BG ^{[1
]}

机构：

[1] CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15312 USA

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 199卷 / 06期

关键词：

D O I：

10.1016/0009-2614(92)85009-Y

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 Kohn-Sham self-consistent equations, using a finite orbital basis expansion, are formulated for exchange-correlation functionals which depend on local densities and their gradients. It is shown that these can be solved iteratively without evaluation of density Hessians. A general expression is given for the energy gradient (with respect to nuclear motion) after self-consistency has been achieved.

引用

页码：557 / 560

页数：4

共 30 条

[1]

ANDZELM J, 1989, ACS SYM SER, V394, P228

[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] CORRELATION-ENERGY OF AN INHOMOGENEOUS ELECTRON-GAS - A COORDINATE-SPACE MODEL [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (02) :1053-1062

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

BECKE, AD .

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

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

BECKE, AD .

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

[6] NEW NONLOCAL EXCHANGE-ENERGY FUNCTIONAL FROM A KINETIC-ENERGY-DENSITY PADE-APPROXIMANT MODEL [J].

CEDILLO, A ;

ROBLES, J ;

GAZQUEZ, JL .

PHYSICAL REVIEW A, 1988, 38 (04) :1697-1701

[7] SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY [J].

DUNLAP, BI ;

CONNOLLY, JWD ;

SABIN, JR .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) :3396-3402

[8] OPTIMIZATION OF MOLECULAR-STRUCTURES BY SELF-CONSISTENT AND NONLOCAL DENSITY-FUNCTIONAL THEORY [J].

FAN, LY ;

ZIEGLER, T .

JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (10) :7401-7408

[9] THE INFLUENCE OF SELF-CONSISTENCY ON NONLOCAL DENSITY FUNCTIONAL CALCULATIONS [J].

FAN, LY ;

ZIEGLER, T .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (09) :6057-6063

[10] ANALYTICAL GRADIENT OF THE LINEAR COMBINATION OF GAUSSIAN-TYPE ORBITALS LOCAL SPIN-DENSITY ENERGY [J].

FOURNIER, R ;

ANDZELM, J ;

SALAHUB, DR .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (11) :6371-6377

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