Minimization procedure in reduced density matrix functional theory by means of an effective noninteracting system

被引：18
|
作者：
Baldsiefen, Tim [1 ,2 ]
Gross, E. K. U. [2 ]
机构：
[1] Free Univ Berlin, Inst Theoret Phys, D-14195 Berlin, Germany
[2] Max Planck Inst Mikrostrukturphys, D-06112 Halle, Germany
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2013年 / 1003卷
关键词：
Reduced density matrix functional theory; Kohn-Sham system; Functional minimization; Orbital minimization; Finite temperature; ORBITALS;
D O I：
10.1016/j.comptc.2012.09.001
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：
In this work, we propose a self-consistent minimization procedure for functionals in reduced density matrix functional theory. We introduce an effective noninteracting system at finite temperature which is capable of reproducing the groundstate one-reduced density matrix of an interacting system at zero temperature. By introducing the concept of a temperature tensor the minimization with respect to the occupation numbers is shown to be greatly improved. (c) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：114 / 122
页数：9
相关论文
共 50 条
  • [31] Comparison of two genres for linear scaling in density functional theory: Purification and density matrix minimization methods
    Jordan, DK
    Mazziotti, DA
    JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (08):
  • [32] State arbitrariness of the noninteracting fermion model in quantal density functional theory
    Sahni, V
    Slamet, M
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 100 (06) : 858 - 866
  • [33] 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
  • [34] Comparisons of density-matrix functional theory with density functional theory
    Levy, Mel
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
  • [35] Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory
    Yang, WT
    Zhang, YK
    Ayers, PW
    PHYSICAL REVIEW LETTERS, 2000, 84 (22) : 5172 - 5175
  • [36] Reduced-density-matrix-functional theory at finite temperature: Theoretical foundations
    Baldsiefen, Tim
    Cangi, Attila
    Gross, E. K. U.
    PHYSICAL REVIEW A, 2015, 92 (05):
  • [37] Combining density-functional theory and density-matrix-functional theory
    Rohr, Daniel R.
    Toulouse, Julien
    Pernal, Katarzyna
    Physical Review A - Atomic, Molecular, and Optical Physics, 2010, 82 (05):
  • [38] Combining density-functional theory and density-matrix-functional theory
    Rohr, Daniel R.
    Toulouse, Julien
    Pernal, Katarzyna
    PHYSICAL REVIEW A, 2010, 82 (05):
  • [39] Quantal density functional theory: Wave function arbitrariness of the noninteracting fermion model
    Sahni, Viraht
    Slamet, Marlina
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106 (15) : 3087 - 3096
  • [40] The problem of the universal density functional and the density matrix functional theory
    V. B. Bobrov
    S. A. Trigger
    Journal of Experimental and Theoretical Physics, 2013, 116 : 635 - 640
12345