Variational properties of auxiliary density functionals

被引:0
|
作者
Daniel Mejía-Rodríguez
S. B. Trickey
机构
[1] University of Florida,Department of Physics, Center for Molecular Magnetic Quantum Materials, Quantum Theory Project
来源
关键词
deMon2k; Auxiliary density functional theory; Density-fitting; Density functional theory; Resolution-of-the-identity; Variational properties;
D O I
暂无
中图分类号
学科分类号
摘要
The evolution of variational Coulomb fitting from a purely practical scheme to reduce computational burden to a formal variant of Hohenberg–Kohn–Sham density functional theory (auxiliary density functional theory, ADFT) is discussed. After a summary of the historical evolution, an analysis of its connection with the Hohenberg–Kohn theorem is given, some implications for the Euler equation and for time-dependent DFT are given and some implications for the deMon2k code delineated.
引用
收藏
相关论文
共 50 条
  • [21] Spectroscopic Properties of Nuclear Skyrme Energy Density Functionals
    Tarpanov, D.
    Dobaczewski, J.
    Toivanen, J.
    Carlsson, B. G.
    PHYSICAL REVIEW LETTERS, 2014, 113 (25)
  • [22] ON FUNCTIONALS OF A DENSITY
    Nadaraya, E.
    Sokhadze, G.
    PROCEEDINGS OF A RAZMADZE MATHEMATICAL INSTITUTE, 2015, 168 : 87 - 97
  • [23] Potential functionals versus density functionals
    Cangi, Attila
    Gross, E. K. U.
    Burke, Kieron
    PHYSICAL REVIEW A, 2013, 88 (06)
  • [24] Hermite Gaussian auxiliary functions for the variational fitting of the Coulomb potential in density functional methods
    Köster, AM
    JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (22): : 9943 - 9951
  • [25] Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method acceleration
    Stein, Frederick
    Hutter, Juerg
    JOURNAL OF CHEMICAL PHYSICS, 2022, 156 (07):
  • [26] AUXILIARY FUNCTIONS AND ANALYTIC FUNCTIONALS .1.
    WALDSCHMIDT, M
    JOURNAL D ANALYSE MATHEMATIQUE, 1991, 56 : 231 - 254
  • [27] MULTIDIMENSIONAL VARIATIONAL FUNCTIONALS WITH SUBSMOOTH INTEGRANDS
    Orlov, I. V.
    Tsygankova, A. V.
    EURASIAN MATHEMATICAL JOURNAL, 2015, 6 (03): : 54 - 75
  • [28] Variational analysis of functionals of Poisson processes
    Molchanov, I
    Zuyev, S
    MATHEMATICS OF OPERATIONS RESEARCH, 2000, 25 (03) : 485 - 508
  • [29] A Class of Variational Functionals in Conformal Geometry
    Chang, Sun-Yung Alice
    Fang, Hao
    INTERNATIONAL MATHEMATICS RESEARCH NOTICES, 2008, 2008
  • [30] VARIATIONAL-PROBLEMS OF CERTAIN FUNCTIONALS
    DUC, DM
    INTERNATIONAL JOURNAL OF MATHEMATICS, 1995, 6 (04) : 503 - 535