Local approximation of the correlation energy functional in the density matrix functional theory

被引:32
|
作者
Yasuda, K [1 ]
机构
[1] Nagoya Univ, Grad Sch Human Informat, Chikusa Ku, Nagoya, Aichi 4648601, Japan
关键词
D O I
10.1103/PhysRevLett.88.053001
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
A local approximation formula of the correlation energy functional E, in terms of the first-order reduced density matrix (1-RDM) is :presented. With the contracted Schrodinger equation the principal dependence of E-c on the natural occupation numbers n(i) is identified. Using the effective mass theory, E-c is expressed as a functional of the local density and the local variable, J = Sigma(i)rootn(i)(1 - n;)\phi(i)\(2) where So; are the natural spin orbitals. This local approximation satisfies the homogeneous coordinate scaling relation, gives the exact result for a one-electron system, and is almost free from the exchange energy error. It reproduced about 90% off the correlation energies of atoms and molecules.
引用
收藏
页数:4
相关论文
共 50 条
  • [31] A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation
    Scalmani, Giovanni
    Frisch, Michael J.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (07) : 2193 - 2196
  • [32] Density functional theory for a model quantum dot: Beyond the local-density approximation
    Schenk, S.
    Schwab, P.
    Dzierzawa, M.
    Eckern, U.
    PHYSICAL REVIEW B, 2011, 83 (11):
  • [33] Density functional theory beyond the linear regime: Validating an adiabatic local density approximation
    Helbig, N.
    Fuks, J. I.
    Casula, M.
    Verstraete, M. J.
    Marques, M. A. L.
    Tokatly, I. V.
    Rubio, A.
    PHYSICAL REVIEW A, 2011, 83 (03):
  • [34] Is it worthwhile to go beyond the local-density approximation in subsystem density functional theory?
    Grimmel, Stephanie A.
    Teodoro, Tiago Q.
    Visscher, Lucas
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2020, 120 (21)
  • [35] Electron affinity in density-functional theory in the local-spin-density approximation
    Filippetti, A
    PHYSICAL REVIEW A, 1998, 57 (02): : 914 - 919
  • [36] Sum rules for exchange and correlation energy functional in the current-density functional theory
    Higuchi, K
    Fukue, N
    Kodama, H
    Higuchi, M
    JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 2002, 40 (06) : 1060 - 1063
  • [37] Accounting for spin fluctuations beyond local spin density approximation in the density functional theory
    Ortenzi, L.
    Mazin, I. I.
    Blaha, P.
    Boeri, L.
    PHYSICAL REVIEW B, 2012, 86 (06)
  • [38] New approach to noncollinear spin density functional theory beyond the local density approximation
    Scalmani, Giovanni
    Frisch, Michael J.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245
  • [39] Time-dependent density functional theory beyond the adiabatic local density approximation
    Vignale, G
    Ullrich, CA
    Conti, S
    PHYSICAL REVIEW LETTERS, 1997, 79 (24) : 4878 - 4881
  • [40] Density Functional Theory Transformed into a One-Electron Reduced-Density-Matrix Functional Theory for the Capture of Static Correlation
    Gibney, Daniel
    Boyn, Jan-Niklas
    Mazziotti, David A.
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2022, 13 (06): : 1382 - 1388