Exact exchange - Correlation potential from low-order density matrices

被引：0
|
作者：
Holas, A [1 ]
March, NH [1 ]
机构：
[1] UNIV OXFORD,INORGAN CHEM LAB,OXFORD OX1 3QR,ENGLAND
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1997年 / 61卷 / 02期
关键词：
D O I：
10.1002/(SICI)1097-461X(1997)61:2<263::AID-QUA8>3.3.CO;2-W
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 local energy equation derived by Dawson and March (1984) following the study of Cohen and Frishberg (1976) involves the low-order density matrices. Using this equation, a formally exact route is laid down by means of which the exchange-correlation potential of density functional theory can be derived in terms of the third- and lower-order density matrices. An integral equation for an approximate exchange potential is obtained, which may be solved iteratively within the Slater-Kohn-Sham scheme. (C) 1997 John Wiley & Sons, Inc.
引用
收藏
页码：263 / 272
页数：10
相关论文
共 50 条
  • [31] Correlation between low-order probability distribution functions and percolation of porous concrete
    Chung, Sang-Yeop
    Han, Tong-Seok
    MAGAZINE OF CONCRETE RESEARCH, 2013, 65 (07) : 448 - 460
  • [32] MOMENTUM SPACE ATOMIC 1ST-ORDER DENSITY-MATRICES AND EXCHANGE-ONLY CORRELATION FACTORS
    PATHAK, RK
    KULKARNI, SA
    GADRE, SR
    PHYSICAL REVIEW A, 1990, 42 (05): : 2622 - 2626
  • [33] Correlation energy functional and potential from time-dependent exact-exchange theory
    Hellgren, Maria
    von Barth, Ulf
    JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (04):
  • [34] DISCONTINUITY OF THE EXCHANGE CORRELATION POTENTIAL IN DENSITY FUNCTIONAL THEORY
    SCHONHAMMER, K
    GUNNARSSON, O
    JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1987, 20 (24): : 3675 - 3689
  • [35] Exchange-Correlation Potential in the Density Functional Method
    L. P. Ginzburg
    Theoretical and Mathematical Physics, 2006, 146 : 275 - 284
  • [36] Electron correlation and the structure of the exchange-correlation potential and the correlation energy density in density functional theory
    Baerends, EJ
    Gritsenko, O
    vanLeeuwen, R
    NEW METHODS IN QUANTUM THEORY, 1996, 8 : 395 - 413
  • [37] Insights from exact exchange-correlation kernels
    Woods, N. D.
    Entwistle, M. T.
    Godby, R. W.
    PHYSICAL REVIEW B, 2021, 103 (12)
  • [38] Exchange-correlation potential in the density functional method
    Ginzburg, LP
    THEORETICAL AND MATHEMATICAL PHYSICS, 2006, 146 (02) : 275 - 284
  • [39] Turbulence, entrainment and low-order description of a transitional variable-density jet
    Viggiano, B.
    Dib, T.
    Ali, N.
    Mastin, L. G.
    Cal, R. B.
    Solovitz, S. A.
    JOURNAL OF FLUID MECHANICS, 2017, 836 : 1009 - 1049
  • [40] Possible fractal structure of exact universal exchange-correlation potential
    Babinec, P
    CHAOS SOLITONS & FRACTALS, 2004, 22 (05) : 1007 - 1011
12345