TY - JOUR
T1 - Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory
AU - Yang, Weitao
AU - Zhang, Yingkai
AU - Ayers, Paul W.
N1 - Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2000
Y1 - 2000
N2 - For a linear combination of electron densities of degenerate ground states, it is shown that the value of any energy functional is the ground state energy, if the energy functional is exact for ground state densities, size consistent, and translational invariant. The corresponding functional of kinetic and interaction energy is the linear combination of the functionals of the degenerate densities. Without invoking ensembles, it is shown that the energy functional of fractional number electrons is a series of straight lines interpolating its values at integers. These results underscore the importance of grand canonical ensemble formulation in density functional theory.
AB - For a linear combination of electron densities of degenerate ground states, it is shown that the value of any energy functional is the ground state energy, if the energy functional is exact for ground state densities, size consistent, and translational invariant. The corresponding functional of kinetic and interaction energy is the linear combination of the functionals of the degenerate densities. Without invoking ensembles, it is shown that the energy functional of fractional number electrons is a series of straight lines interpolating its values at integers. These results underscore the importance of grand canonical ensemble formulation in density functional theory.
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U2 - 10.1103/PhysRevLett.84.5172
DO - 10.1103/PhysRevLett.84.5172
M3 - Article
AN - SCOPUS:0000486590
SN - 0031-9007
VL - 84
SP - 5172
EP - 5175
JO - Physical Review Letters
JF - Physical Review Letters
IS - 22
ER -