LOCAL-DENSITY-FUNCTIONAL TOTAL ENERGY GRADIENTS IN THE LINEAR COMBINATION OF GAUSSIAN-TYPE ORBITALS METHOD

被引：47

作者：

DUNLAP, BI

ANDZELM, J

MINTMIRE, JW

机构：

[1] OHIO STATE UNIV, DEPT PHYS, COLUMBUS, OH 43210 USA

[2] CRAY RES INC, EAGAN, MN 55121 USA

来源：

PHYSICAL REVIEW A | 1990年 / 42卷 / 11期

关键词：

D O I：

10.1103/PhysRevA.42.6354

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Gradients of the total energy with respect to nuclear coordinates within the linear combination of Gaussian-type orbitals approach to local-density-functional theory are discussed. We explicitly include the effects of the fitting procedures for both the direct Coulomb and the exchange-correlation energies in the evaluation of the energy-gradient expression. © 1990 The American Physical Society.

引用

页码：6354 / 6359

页数：6

共 22 条

[1] ANDZELM J, 1989, ACS SYM SER, V394, P228
[2] ANDZELM J, IN PRESS DENSITY FUN
[3] HARRIS FUNCTIONAL AND RELATED METHODS FOR CALCULATING TOTAL ENERGIES IN DENSITY-FUNCTIONAL THEORY
AVERILL, FW
PAINTER, GS
[J]. PHYSICAL REVIEW B, 1990, 41 (15): : 10344 - 10353
[4] A MULTICENTER NUMERICAL-INTEGRATION SCHEME FOR POLYATOMIC-MOLECULES
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) : 2547 - 2553
[5] SIMULTANEOUS RELAXATION OF NUCLEAR GEOMETRIES AND ELECTRIC CHARGE-DENSITIES IN ELECTRONIC-STRUCTURE THEORIES
BENDT, P
ZUNGER, A
[J]. PHYSICAL REVIEW LETTERS, 1983, 50 (21) : 1684 - 1688
[6] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES
DELLEY, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) : 508 - 517
[7] 1ST-ROW DIATOMIC-MOLECULES AND LOCAL DENSITY MODELS
DUNLAP, BI
CONNOLLY, JWD
SABIN, JR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (12) : 4993 - 4999
[8] SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY
DUNLAP, BI
CONNOLLY, JWD
SABIN, JR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) : 3396 - 3402
[9] LCAO-X-ALPHA CALCULATIONS OF ROTATIONAL ENERGY BARRIERS - PROTOTYPES OF CHEMICAL-REACTIONS
DUNLAP, BI
COOK, M
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (04) : 767 - 777
[10] ON THE GAUSSIAN-TYPE ORBITALS APPROACH TO LOCAL DENSITY FUNCTIONAL THEORY
DUNLAP, BI
ROSCH, N
[J]. JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1989, 86 (04) : 671 - 688

← 1 2 3 →