Exchange and correlation in the Si atom: A quantum Monte Carlo study

被引：0
|
作者：
机构：
[1] Puzder, Aaron
[2] Chou, M.Y.
[3] Hood, Randolph Q.
来源：
Puzder, A. | 2001年 / American Institute of Physics Inc.卷 / 64期
关键词：
Approximation theory - Atoms - Correlation methods - Electron energy levels - Electronic structure - Functions - Hole traps - Integration - Kinetic energy - Monte Carlo methods - Probability density function - Silicon;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The pair-correlation function, exchange-correlation hole, and exchange-correlation energy density for an atomic system were computed using the variational Monte Carlo (VMC) methodology. From the VMC wave functions, it was explained how the spin components of the pair-correlation function are calculated and how they may be combined to produce the exchange-correlation hole and the exchange-correlation energy density. The results were compared to those from the local spin density approximation (LSDA) and other approximation methods within density functional theory (DFT).
引用
收藏
相关论文
共 50 条
  • [1] Exchange and correlation in the Si atom: A quantum Monte Carlo study
    Puzder, A
    Chou, MY
    Hood, RQ
    PHYSICAL REVIEW A, 2001, 64 (02): : 16
  • [2] Exchange-correlation hole of the Si atom: A quantum Monte Carlo study
    Cancio, AC
    Fong, CY
    Nelson, JS
    PHYSICAL REVIEW A, 2000, 62 (06): : 062507 - 062501
  • [3] Quantum Monte Carlo investigation of exchange and correlation in silicon
    Hood, RQ
    Chou, MY
    Williamson, AJ
    Rajagopal, G
    Needs, RJ
    Foulkes, WMC
    PHYSICAL REVIEW LETTERS, 1997, 78 (17) : 3350 - 3353
  • [4] Exchange-correlation energy in molecules: A variational quantum Monte Carlo study
    Hsing, C. R.
    Chou, M. Y.
    Lee, T. K.
    PHYSICAL REVIEW A, 2006, 74 (03):
  • [5] Role of electronic correlation in the Si(100) reconstruction: A quantum Monte Carlo study
    Healy, SB
    Filippi, C
    Kratzer, P
    Penev, E
    Scheffler, M
    PHYSICAL REVIEW LETTERS, 2001, 87 (01) : 1 - 016105
  • [6] A quantum Monte Carlo study of the exchange-correlation hole in silicon atom and system-averaged correlation holes of second row atoms
    Cancio, AC
    Fong, CY
    Nelson, JS
    ELECTRON CORRELATIONS AND MATERIALS PROPERTIES, 1999, : 509 - 518
  • [7] Quantum Monte Carlo studies of exchange and correlation in solids.
    Foulkes, WMC
    Nekovee, M
    Hood, RQ
    Chou, MY
    Needs, RJ
    Rajagopal, G
    Williamson, AJ
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 213 : 125 - COMP
  • [8] Quantum Monte Carlo analysis of exchange and correlation in the strongly inhomogeneous electron gas
    Nekovee, M
    Foulkes, WMC
    Needs, RJ
    PHYSICAL REVIEW LETTERS, 2001, 87 (03) : 36401 - 1
  • [9] Quantum Monte Carlo Benchmark of Exchange-Correlation Functionals for Bulk Water
    Morales, Miguel A.
    Gergely, John R.
    McMinis, Jeremy
    McMahon, Jeffrey M.
    Kim, Jeongnim
    Ceperley, David M.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (06) : 2355 - 2362
  • [10] Quantum Monte Carlo study of the Ne atom and the Ne+ ion
    Drummond, N. D.
    Lopez Rios, P.
    Ma, A.
    Trail, J. R.
    Spink, G. G.
    Towler, M. D.
    Needs, R. J.
    JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (22):
12345