Finite-basis-set optimized effective potential exchange-only method

被引：56

作者：

Ivanov, S ^{[1
]}

Hirata, S ^{[1
]}

Barlett, RJ ^{[1
]}

机构：

[1] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2002年 / 116卷 / 04期

关键词：

D O I：

10.1063/1.1427712

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 finite-basis-set optimized effective potential (OEP) method is presented from an integral equation point of view. It is shown that the projection method for solving the OEP integral equation provides a consistent and convenient approach for including orbital-dependent functionals and potentials in the finite-basis-set implementations of the Kohn-Sham theory. Different finite-basis-set realizations of the OEP method are introduced and tested within the exchange-only approximation. An exact condition involving the local multiplicative exchange potential and the nonlocal Hartree-Fock exchange potential built from Kohn-Sham orbitals is incorporated in our schemes. Numerical results are presented. (C) 2002 American Institute of Physics.

引用

页码：1269 / 1276

页数：8

共 33 条

[1]

COURANT R, 1989, METHODS MATH PHYSICS, V1

[2]

Dreizler R.M., 1990, Density Functional Theory

[3] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[4] ACCURATE OPTIMIZED-POTENTIAL-MODEL SOLUTIONS FOR SPHERICAL SPIN-POLARIZED ATOMS - EVIDENCE FOR LIMITATIONS OF THE EXCHANGE-ONLY LOCAL SPIN-DENSITY AND GENERALIZED-GRADIENT APPROXIMATIONS [J].

ENGEL, E ;

VOSKO, SH .

PHYSICAL REVIEW A, 1993, 47 (04) :2800-2811

[5]

GORLING A, 1995, INT J QUANTUM CHEM, P93

[6] New KS method for molecules based on an exchange charge density generating the exact local KS exchange potential [J].

Görling, A .

PHYSICAL REVIEW LETTERS, 1999, 83 (26) :5459-5462

[7] EXACT KOHN-SHAM SCHEME BASED ON PERTURBATION-THEORY [J].

GORLING, A ;

LEVY, M .

PHYSICAL REVIEW A, 1994, 50 (01) :196-204

[8] CORRELATION-ENERGY FUNCTIONAL AND ITS HIGH-DENSITY LIMIT OBTAINED FROM A COUPLING-CONSTANT PERTURBATION EXPANSION [J].

GORLING, A ;

LEVY, M .

PHYSICAL REVIEW B, 1993, 47 (20) :13105-13113

[9] DENSITY-FUNCTIONAL THEORY USING AN OPTIMIZED EXCHANGE-CORRELATION POTENTIAL [J].

GRABO, T ;

GROSS, EKU .

CHEMICAL PHYSICS LETTERS, 1995, 240 (1-3) :141-150

[10]

GRABO T, 1999, STRONG COULOMB CORRE

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