Cumulant 2-matrix of the high-density electron gas and the density matrix functional theory

被引:19
|
作者
Ziesche, P [1 ]
机构
[1] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
关键词
uniform electron gas; correlation; reduced density matrices; cumulants; pair densities; density matrix functional theory;
D O I
10.1002/qua.969
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 cumulant 2-matrix chi is that part of the two-body reduced density matrix gamma2, which cannot be reduced to products of the one-body reduced density matrix (1-matrix) gamma. This irreducible part chi is calculated perturbatively for the high-density electron gas (EG) in its ground state, such that the pair densities and the interaction energy are correctly reproduced in their high-density limits, which are exactly known and summarized here. From the thus available cumulant 2-matrix the pair density in momentum space can be derived and used for a fluctuation analysis and compared with the analog analysis in position space, where it is concluded that "correlation suppresses fluctuations". The perturbatively available cumulant 2-matrix chi can be used also for the high-density electron gas to start the iterative solution of the Yasuda integral equation of density matrix functional theory (DMFT), which is a nonlinear functional relation between the cumulant 2-matrix chi and the 1-matrix gamma recently derived from the contracted Schrodinger equation approach: chi(gamma)[gamma]. From the perturbatively determined chi one can find another functional chi[gamma] as an alternative approximation for a DMFT. (C) 2002 Wiley Periodicals, Inc.
引用
收藏
页码:342 / 354
页数:13
相关论文
共 50 条
  • [31] Comparison of Density-Matrix Corrections to Density Functional Theory
    Gibney, Daniel
    Boyn, Jan-Niklas
    Mazziotti, David A.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 18 (11) : 6600 - 6607
  • [32] The fundamentals of electron density, density matrix and density functional theory for atoms, molecules and the solid state - A forum preview
    Sutcliffe, BT
    FUNDAMENTALS OF ELECTRON DENSITY, DENSITY MATRIX AND DENSITY FUNCTIONAL THEORY IN ATOMS, MOLECULES AND THE SOLID STATE, 2003, 14 : 3 - 8
  • [33] Phase dilemma in density matrix functional theory
    Pernal, K
    Cioslowski, J
    JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (13): : 5987 - 5992
  • [34] Effective potential in density matrix functional theory
    Nagy, A
    Amovilli, C
    JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (14): : 6640 - 6648
  • [35] Reduced density matrix functional theory for superconductors
    Schmidt, Jonathan
    Benavides-Riveros, Carlos L.
    Marques, Miguel A. L.
    PHYSICAL REVIEW B, 2019, 99 (22)
  • [36] Density matrix functional theory for the Lipkin model
    Lacroix, Denis
    PHYSICAL REVIEW C, 2009, 79 (01):
  • [37] Reduced Density Matrix Functional Theory for Bosons
    Benavides-Riveros, Carlos L.
    Wolff, Jakob
    Marques, Miguel A. L.
    Schilling, Christian
    PHYSICAL REVIEW LETTERS, 2020, 124 (18)
  • [38] A new approach to density matrix functional theory
    Kollmar, C
    Hess, BA
    JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (09): : 4655 - 4661
  • [39] Constraints of reduced density-matrix functional theory for the two-dimensional homogeneous electron gas
    Putaja, A.
    Rasanen, E.
    PHYSICAL REVIEW B, 2011, 84 (03)
  • [40] Long-range density-matrix-functional theory: Application to a modified homogeneous electron gas
    Pernal, Katarzyna
    PHYSICAL REVIEW A, 2010, 81 (05):