Time-dependent density functional theory as a thermodynamics

被引:8
|
作者
Nagy, A. [1 ]
机构
[1] Univ Debrecen, Dept Theoret Phys, H-4010 Debrecen, Hungary
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 943卷 / 1-3期
关键词
Time-dependent density functional theory; Thermodynamical transcription; INFORMATION-ENTROPY; FLOQUET FORMULATION; CHEMICAL-REACTIVITY; SYSTEMS;
D O I
10.1016/j.theochem.2009.10.010
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
A thermodynamical transcription of time-dependent density functional theory is developed. Balance equations for the energy and entropy are derived. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码:48 / 52
页数:5
相关论文
共 50 条
  • [1] Time-dependent density functional theory
    Marques, MAL
    Gross, EKU
    [J]. PRIMER IN DENSITY FUNCTIONAL THEORY, 2003, 620 : 144 - 184
  • [2] Time-dependent density functional theory
    Marques, MAL
    Gross, EKU
    [J]. ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2004, 55 : 427 - 455
  • [3] Pseudospectral time-dependent density functional theory
    Ko, Chaehyuk
    Malick, David K.
    Braden, Dale A.
    Friesner, Richard A.
    Martinez, Todd J.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (10):
  • [4] Time-dependent pair density functional theory
    Ágnes Nagy
    [J]. The European Physical Journal B, 2018, 91
  • [5] Time-dependent density functional theory on a lattice
    Farzanehpour, M.
    Tokatly, I. V.
    [J]. PHYSICAL REVIEW B, 2012, 86 (12)
  • [6] Applications of time-dependent density functional theory
    Botti, Silvana
    [J]. PHYSICA SCRIPTA, 2004, T109 : 54 - 60
  • [7] Time-dependent pair density functional theory
    Nagy, Agnes
    [J]. EUROPEAN PHYSICAL JOURNAL B, 2018, 91 (06):
  • [8] Memory in time-dependent density functional theory
    Maitra, NT
    Burke, K
    Woodward, C
    [J]. PHYSICAL REVIEW LETTERS, 2002, 89 (02)
  • [9] Approximate time-dependent density functional theory
    Niehaus, T. A.
    [J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 914 (1-3): : 38 - 49
  • [10] Time-Dependent Multilevel Density Functional Theory
    Giovannini, Tommaso
    Scavino, Marco
    Koch, Henrik
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (09) : 3601 - 3612