Jastrow correlation factor for atoms, molecules, and solids

被引：302

作者：

Drummond, ND ^{[1
]}

Towler, MD ^{[1
]}

Needs, RJ ^{[1
]}

机构：

[1] Univ Cambridge, Cavendish Lab, TCM Grp, Cambridge CB3 0HE, England

来源：

PHYSICAL REVIEW B | 2004年 / 70卷 / 23期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1103/PhysRevB.70.235119

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite and periodic systems. Test data are presented for atoms, molecules, and solids, including both all-electron and pseudopotential atoms. We demonstrate that our Jastrow factor is able to retrieve a large fraction of the correlation energy.

引用

页码：1 / 11

页数：11

共 36 条

[1] QUANTUM CHEMISTRY BY RANDOM-WALK - H2P,H+3D3H1A'1,H-23-SIGMA+U,H-41-SIGMA+G,BE1S
ANDERSON, JB
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10) : 4121 - 4127
[2] A CALCULATION FOR ENERGIES AND WAVEFUNCTIONS FOR STATES OF NEON WITH FULL ELECTRONIC CORRELATION ACCURACY
BOYS, SF
HANDY, NC
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1969, 310 (1500): : 63 - &
[3] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD
CEPERLEY, DM
ALDER, BJ
[J]. PHYSICAL REVIEW LETTERS, 1980, 45 (07) : 566 - 569
[4] GROUND-STATE CORRELATION ENERGIES FOR ATOMIC IONS WITH 3 TO 18 ELECTRONS
CHAKRAVORTY, SJ
GWALTNEY, SR
DAVIDSON, ER
PARPIA, FA
FISCHER, CF
[J]. PHYSICAL REVIEW A, 1993, 47 (05): : 3649 - 3670
[5] GROUND-STATE CORRELATION ENERGIES FOR 2-ELECTRON TO 10-ELECTRON ATOMIC IONS
DAVIDSON, ER
HAGSTROM, SA
CHAKRAVORTY, SJ
UMAR, VM
FISCHER, CF
[J]. PHYSICAL REVIEW A, 1991, 44 (11): : 7071 - 7083
[6] Ground-state energies for helium, H-, and Ps- -: art. no. 054501
Drake, GWF
Cassar, MM
Nistor, RA
[J]. PHYSICAL REVIEW A, 2002, 65 (05) : 545011 - 545014
[7] DRUMMOND ND, 2004, THESIS U CAMBRIDGE C
[8] Optimal orbitals from energy fluctuations in correlated wave functions
Filippi, C
Fahy, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (08) : 3523 - 3531
[9] Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules
Filippi, C
Umrigar, CJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (01) : 213 - 226
[10] Fock V., 1958, KGL NORSKE VIDENSKAB, V31, P138

← 1 2 3 4 →