Optimized wave functions for quantum Monte Carlo studies of atoms and solids

被引:57
|
作者
Williamson, AJ
Kenny, SD
Rajagopal, G
James, AJ
Needs, RJ
Fraser, LM
Foulkes, WMC
Maccullum, P
机构
[1] UNIV LONDON IMPERIAL COLL SCI & TECHNOL,BLACKETT LAB,LONDON SW7 2BZ,ENGLAND
[2] UNIV EDINBURGH,EDINBURGH PARALLEL COMP CTR,EDINBURGH EH9 3JZ,MIDLOTHIAN,SCOTLAND
来源
PHYSICAL REVIEW B | 1996年 / 53卷 / 15期
关键词
D O I
10.1103/PhysRevB.53.9640
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Wave functions for the homogeneous electron gas, a germanium pseudosolid, and a germanium pseudoatom are optimized using the method of variance minimization. Forms for the Jastrow factor which are convenient to optimize and may be evaluated rapidly are devised and tested and we stress the advantages of using expressions which are linear in the variable parameters. For each system studied we have performed variational and diffusion quantum Monte Carlo calculations to test the accuracy of the optimized wave functions. The results of our study are very promising for future applications of quantum Monte Carlo methods to real materials.
引用
收藏
页码:9640 / 9648
页数:9
相关论文
共 50 条
  • [1] Quantum Monte Carlo for atoms, molecules and solids
    Lester, William A., Jr.
    Mitas, Lubos
    Hammond, Brian
    [J]. CHEMICAL PHYSICS LETTERS, 2009, 478 (1-3) : 1 - 10
  • [2] OPTIMIZED TRIAL WAVE-FUNCTIONS FOR QUANTUM MONTE-CARLO CALCULATIONS
    UMRIGAR, CJ
    WILSON, KG
    WILKINS, JW
    [J]. PHYSICAL REVIEW LETTERS, 1988, 60 (17) : 1719 - 1722
  • [3] Electronic structure by quantum Monte Carlo: Atoms, molecules and solids
    Mitas, L
    [J]. COMPUTER PHYSICS COMMUNICATIONS, 1996, 96 (2-3) : 107 - 117
  • [4] OPTIMIZED TRIAL FUNCTIONS FOR QUANTUM MONTE-CARLO
    HUANG, SY
    SUN, ZW
    LESTER, WA
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01): : 597 - 602
  • [5] Multideterminant Wave Functions in Quantum Monte Carlo
    Morales, Miguel A.
    McMinis, Jeremy
    Clark, Bryan K.
    Kim, Jeongnim
    Scuseria, Gustavo E.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (07) : 2181 - 2188
  • [6] Spin contamination in quantum Monte Carlo wave functions
    Huang, CJ
    Filippi, C
    Umrigar, CJ
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (21): : 8838 - 8847
  • [7] Optimization of Gutzwiller wave functions in quantum Monte Carlo
    Koch, E
    Gunnarsson, O
    Martin, RM
    [J]. PHYSICAL REVIEW B, 1999, 59 (24) : 15632 - 15640
  • [8] Quantum Monte Carlo studies of exchange and correlation in solids.
    Foulkes, WMC
    Nekovee, M
    Hood, RQ
    Chou, MY
    Needs, RJ
    Rajagopal, G
    Williamson, AJ
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 125 - COMP
  • [9] Stability of light positronic atoms: Quantum Monte Carlo studies
    Harju, A
    Barbiellini, B
    Nieminen, RM
    [J]. PHYSICAL REVIEW A, 1996, 54 (06): : 4849 - 4853
  • [10] Quantum Monte Carlo simulations of solids
    Foulkes, WMC
    Mitas, L
    Needs, RJ
    Rajagopal, G
    [J]. REVIEWS OF MODERN PHYSICS, 2001, 73 (01) : 33 - 83