Wave function and external potential from constrained search in density-functional theory

被引:0
|
作者
Luo, Ji [1 ]
机构
[1] Fudan Univ, Dept Phys, Surface Phys Lab, Shanghai 200433, Peoples R China
来源
PHYSICAL REVIEW A | 2008年 / 78卷 / 01期
关键词
D O I
10.1103/PhysRevA.78.012505
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
It is proven that in Levy's constrained search or Lieb's ensemble constrained search, if the minimum is achieved by wave functions that satisfy the steadiness condition for the current density kernel and have continuous second derivatives, the minimizing wave functions are eigenstates of some external potential. If the excited states of this potential can only achieve stationarity and cannot achieve a minimum in the constrained search, the minimizing wave functions are ground states and the corresponding electron density is v-representable or ensemble v-representable. This is also true for the ensemble system with a varying electron number. In time-dependent density-functional theory, if the stationarity of the action integral is achieved in the constrained search by a wave function that satisfies the continuity equation for the current density kernel and has a continuous first derivative with respect to the time coordinate and continuous second derivatives with respect to the space coordinates, the stationary wave function satisfies the time-dependent Schrodinger equation of some time-dependent external potential and the corresponding electron density is time-dependent v-representable.
引用
收藏
页数:7
相关论文
共 50 条
  • [1] Wave-function-density relationship in density-functional theory
    Gaál, Tamaás
    Physical Review A - Atomic, Molecular, and Optical Physics, 2000, 62 (04): : 044501 - 044501
  • [2] Nonadiabatic potential-energy surfaces by constrained density-functional theory
    Behler, Joerg
    Delley, Bernard
    Reuter, Karsten
    Scheffler, Matthias
    PHYSICAL REVIEW B, 2007, 75 (11):
  • [3] Pair density-functional theory by means of the correlated wave function
    Higuchi, Masahiko
    Higuchi, Katsuhiko
    PHYSICAL REVIEW A, 2007, 75 (04):
  • [4] Constrained2 density-functional theory
    Ramos, Pablo
    Pavanello, Michele
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [5] ENERGY THEOREMS IN CONSTRAINED DENSITY-FUNCTIONAL THEORY
    GHOSH, SK
    SINGH, VA
    JOURNAL OF PHYSICS-CONDENSED MATTER, 1989, 1 (11) : 1971 - 1981
  • [6] Field-dependent ionization potential for polyaromatic molecules from constrained density-functional theory
    Davari, N.
    Astrand, P. -O.
    Unge, M.
    PROCEEDINGS OF THE 2014 IEEE 18TH INTERNATIONAL CONFERENCE ON DIELECTRIC LIQUIDS (ICDL 2014), 2014,
  • [7] Density-functional perturbation theory for excited states from constrained DFT
    Strubbe, David
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
  • [8] Stretched hydrogen molecule from a constrained-search density-functional perspective
    Valone, Steven M.
    Levy, Mel
    PHYSICAL REVIEW A, 2009, 80 (04)
  • [9] No need for external orthogonality in subsystem density-functional theory
    Unsleber, Jan P.
    Neugebauer, Johannes
    Jacob, Christoph R.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (31) : 21001 - 21009
  • [10] PAIR DENSITY-FUNCTIONAL THEORY - A GENERALIZED DENSITY-FUNCTIONAL THEORY
    ZIESCHE, P
    PHYSICS LETTERS A, 1994, 195 (3-4) : 213 - 220