Density amplitude equation of inhomogeneous electron liquid: A route via Hartree-Fock density matrix

被引:3
|
作者
Holas, A [1 ]
March, NH [1 ]
机构
[1] UNIV OXFORD, DEPT INORGAN CHEM, OXFORD OX1 3QR, ENGLAND
关键词
electron density amplitude; effective potential; Hartree-Fock density matrix;
D O I
10.1080/00319109608029553
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 effective potential entering the Schrodinger equation For the ground-state density amplitude of an inhomogeneous electron liquid is shown to be a unique functional of the Hartree-Fock density matrix, the functional being known. However, this would only become a density Functional theory if the Hartree-Fock density matrix could be written as a functional of the exact ground-state density. This is also shown to be true, at least in principle.
引用
收藏
页码:15 / 20
页数:6
相关论文
共 50 条
  • [1] HARTREE-FOCK DENSITY MATRIX EQUATION
    COHEN, L
    FRISHBERG, C
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (10): : 4234 - 4238
  • [2] THEORY OF THE INHOMOGENEOUS ELECTRON LIQUID, TRANSCENDING HARTREE-FOCK
    MARCH, NH
    NAGY, A
    [J]. PHYSICS AND CHEMISTRY OF LIQUIDS, 1992, 24 (03) : 183 - 191
  • [3] HARTREE-FOCK DENSITY-MATRIX EQUATION - OPEN-SHELL SYSTEMS
    FRISHBERG, C
    COHEN, L
    BLUMENAU, P
    [J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1980, 17 : 161 - 165
  • [4] THE DENSITY-MATRIX, DENSITY, AND FERMI HOLE IN HARTREE-FOCK THEORY
    DAWSON, KA
    MARCH, NH
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (12): : 5850 - 5854
  • [5] Hartree-Fock calculations in the density matrix expansion approach
    Hofmann, F
    Lenske, H
    [J]. PHYSICAL REVIEW C, 1998, 57 (05): : 2281 - 2293
  • [6] DENSITY-MATRIX APPROACH TO THE HARTREE-FOCK PROBLEM
    PELTIER, S
    PLASTINO, A
    [J]. ZEITSCHRIFT FUR PHYSIK A-HADRONS AND NUCLEI, 1981, 300 (2-3): : 239 - 245
  • [7] Symmetry of the atomic electron density in Hartree, Hartree-Fock, and density-functional theories
    Fertig, HA
    Kohn, W
    [J]. PHYSICAL REVIEW A, 2000, 62 (05): : 052511 - 052511
  • [8] EXCHANGE ENERGY AS FUNCTIONAL OF ELECTRONIC DENSITY FROM HARTREE-FOCK THEORY OF INHOMOGENEOUS ELECTRON GAS
    BEATTIE, AM
    STODDART, JC
    MARCH, NH
    [J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1971, 326 (1564): : 97 - &
  • [9] Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations
    Guidon, Manuel
    Hutter, Jurg
    VandeVondele, Joost
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (08) : 2348 - 2364
  • [10] Differentiable programming and density matrix based Hartree-Fock method*
    Ren, Hong-Bin
    Wang, Lei
    Dai, Xi
    [J]. CHINESE PHYSICS B, 2021, 30 (06)