A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES

被引：6199

作者：

BECKE, AD

机构：

[1] Department of Chemistry, Queen's University, Kingston

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 98卷 / 02期

关键词：

D O I：

10.1063/1.464304

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：

Previous attempts to combine Hartree-Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their simplicity and computational efficiency, and yet greatly improves their predictive power. Very encouraging results of tests on atomization energies, ionization potentials, and proton affinities are reported, and the potential for future development is discussed.

引用

页码：1372 / 1377

页数：6

共 50 条

[1] Symmetry of the atomic electron density in Hartree, Hartree-Fock, and density-functional theories
Fertig, HA
Kohn, W
[J]. PHYSICAL REVIEW A, 2000, 62 (05): : 052511 - 052511
[2] Physical interpretation of density-functional theory and of its representation of the Hartree-Fock and Hartree theories
Sahni, V
[J]. PHYSICAL REVIEW A, 1997, 55 (03): : 1846 - 1856
[3] EVALUATION OF [S-2] IN RESTRICTED, UNRESTRICTED HARTREE-FOCK, AND DENSITY-FUNCTIONAL BASED THEORIES
WANG, JH
BECKE, AD
SMITH, VH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (08): : 3477 - 3480
[4] A Comparison of Density-Functional Theory and Hartree-Fock Modeling of Organolithium Equilibria
Streitwieser, Andrew
Leong, Yew Hung
[J]. HELVETICA CHIMICA ACTA, 2012, 95 (10) : 1976 - 1984
[5] HARTREE-FOCK METHOD POSED AS A DENSITY-FUNCTIONAL THEORY - APPLICATION TO THE BE ATOM
HOLAS, A
MARCH, NH
TAKAHASHI, Y
ZHANG, C
[J]. PHYSICAL REVIEW A, 1993, 48 (04): : 2708 - 2715
[6] Similarities and differences in the Hartree-Fock and density-functional description of the chemisorption bond
Márquez, AM
Lopez, N
García-Hernández, M
Illas, F
[J]. SURFACE SCIENCE, 1999, 442 (03) : 463 - 476
[7] A GENERALIZED FAST MULTIPOLE APPROACH FOR HARTREE-FOCK AND DENSITY-FUNCTIONAL COMPUTATIONS
KUTTEH, R
APRA, E
NICHOLS, J
[J]. CHEMICAL PHYSICS LETTERS, 1995, 238 (1-3) : 173 - 179
[8] A simple coupling scheme between Hartree-Fock and local spin-density functional theories
Kafafi, SA
El-Gharkawy, ERH
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (18): : 3202 - 3208
[9] ORBITAL SELF-INTERACTION IN HARTREE-FOCK AND DENSITY FUNCTIONAL THEORIES
DOBSON, JF
ROSE, JH
[J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1982, 15 (33): : 1183 - 1186
[10] TRIAZENE PROTON AFFINITIES - A COMPARISON BETWEEN DENSITY-FUNCTIONAL, HARTREE-FOCK AND POST-HARTREE-FOCK METHODS
SCHMIEDEKAMP, AM
TOPOL, I
BURT, S
RAZAFINJANAHARY, H
CHERMETTE, H
PFALTZGRAFF, T
MICHEJDA, C
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1993, 206 : 52 - COMP

← 1 2 3 4 5 →