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
  • [21] Density cumulant functional theory: The DC-12 method, an improved description of the one-particle density matrix
    Sokolov, Alexander Yu.
    Simmonett, Andrew C.
    Schaefer, Henry F., III
    JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (02):
  • [22] Validity of power functionals for a homogeneous electron gas in reduced-density-matrix-functional theory
    Putaja, A.
    Eich, F. G.
    Baldsiefen, T.
    Rasanen, E.
    PHYSICAL REVIEW A, 2016, 93 (03)
  • [23] Some unsolved problems in density matrix theory and density functional theory
    McWeeny, R
    FUNDAMENTALS OF ELECTRON DENSITY, DENSITY MATRIX AND DENSITY FUNCTIONAL THEORY IN ATOMS, MOLECULES AND THE SOLID STATE, 2003, 14 : 97 - 114
  • [24] Functional N-representability in density matrix and density functional theory
    Ludeña, EV
    Karasiev, VV
    Nieto, P
    FUNDAMENTALS OF ELECTRON DENSITY, DENSITY MATRIX AND DENSITY FUNCTIONAL THEORY IN ATOMS, MOLECULES AND THE SOLID STATE, 2003, 14 : 129 - 144
  • [25] Two-particle density matrix cumulant of coupled cluster theory
    Korona, Tatiana
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (37) : 5698 - 5705
  • [26] Toward a one-electron density matrix functional theory.
    Herbert, JM
    Harriman, JE
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 226 : U307 - U307
  • [27] Density-cumulant functional theory
    Kutzelnigg, Werner
    JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (17):
  • [28] Geminal functional theory: A synthesis of density and density matrix methods
    Mazziotti, DA
    JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (23): : 10125 - 10130
  • [29] Exact density functional theory with the density matrix renormalization group
    Wagner, Lucas O.
    Stoudenmire, E. M.
    Burke, Kieron
    White, Steven R.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
  • [30] Density matrix renormalization group meets density functional theory
    Wagner, Lucas
    Stoudenmire, Miles
    Burke, Kieron
    White, Steve
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241