Optimal orbitals from energy fluctuations in correlated wave functions

被引：48

作者：

Filippi, C ^{[1
]}

Fahy, S ^{[1
]}

机构：

[1] Natl Univ Ireland Univ Coll Cork, Dept Phys, Cork, Ireland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 112卷 / 08期

关键词：

D O I：

10.1063/1.480507

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：

A quantum Monte Carlo method of determining Jastrow-Slater and correlated multideterminant wave functions for which the energy is stationary with respect to variations in the single-particle orbitals is presented. A potential is determined by a least-squares fitting of fluctuations in the energy with a linear combination of one-body operators. This potential is used in a self-consistent scheme for the orbitals whose solution ensures that the energy of the correlated wave function is stationary with respect to variations in the orbitals. The method is feasible for atoms, molecules, and solids and is demonstrated for the beryllium, carbon, and neon atoms and for the solid diamond. (C) 2000 American Institute of Physics. [S0021-9606(00)30406-8].

引用

页码：3523 / 3531

页数：9

共 22 条

[1] A COLLECTIVE DESCRIPTION OF ELECTRON INTERACTIONS .3. COULOMB INTERACTIONS IN A DEGENERATE ELECTRON GAS [J].

BOHM, D ;

PINES, D .

PHYSICAL REVIEW, 1953, 92 (03) :609-625

[2] MONTE-CARLO SIMULATION OF A MANY-FERMION STUDY [J].

CEPERLEY, D ;

CHESTER, GV ;

KALOS, MH .

PHYSICAL REVIEW B, 1977, 16 (07) :3081-3099

[3] GROUND-STATE OF SOLID HYDROGEN AT HIGH-PRESSURES [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW B, 1987, 36 (04) :2092-2106

[4] GROUND-STATE CORRELATION ENERGIES FOR ATOMIC IONS WITH 3 TO 18 ELECTRONS [J].

CHAKRAVORTY, SJ ;

GWALTNEY, SR ;

DAVIDSON, ER ;

PARPIA, FA ;

FISCHER, CF .

PHYSICAL REVIEW A, 1993, 47 (05) :3649-3670

[5] GROUND-STATE CORRELATION ENERGIES FOR 2-ELECTRON TO 10-ELECTRON ATOMIC IONS [J].

DAVIDSON, ER ;

HAGSTROM, SA ;

CHAKRAVORTY, SJ ;

UMAR, VM ;

FISCHER, CF .

PHYSICAL REVIEW A, 1991, 44 (11) :7071-7083

[6] Valence correlation energies from pseudopotential calculations [J].

Dolg, M .

CHEMICAL PHYSICS LETTERS, 1996, 250 (01) :75-79

[7] VARIATIONAL QUANTUM MONTE-CARLO NONLOCAL PSEUDOPOTENTIAL APPROACH TO SOLIDS - FORMULATION AND APPLICATION TO DIAMOND, GRAPHITE, AND SILICON [J].

FAHY, S ;

WANG, XW ;

LOUIE, SG .

PHYSICAL REVIEW B, 1990, 42 (06) :3503-3522

[8]

Fahy S, 1999, NATO ADV SCI I C-MAT, V525, P101

[9]

FAHY S, UNPUB

[10] Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules [J].

Filippi, C ;

Umrigar, CJ .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (01) :213-226

← 1 2 3 →