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Constraints on density functionals and density functional derivatives

Authors :
Daniel P. Joubert
Source :
The Journal of Chemical Physics. 110:1873-1878
Publication Year :
1999
Publisher :
AIP Publishing, 1999.

Abstract

In order to improve approximations to density functionals such as the exchange–correlation functional, Exc[ρ], and the independent Fermion kinetic energy functional, Ts[ρ], it is essential to have information on the behavior of the exact functionals. Any approximation should then be made to satisfy these conditions. With this in mind, constraints on functionals and functional derivatives which reflect stability against translation, rotation and uniform scaling of the charge density for electrons moving in a fixed external potential, are derived from the minimal property of the energy functional F[ρ]=Ts[ρ]+U[ρ]+Exc[ρ] when evaluated at a v-representable density ρ(r).

Details

ISSN :
10897690 and 00219606
Volume :
110
Database :
OpenAIRE
Journal :
The Journal of Chemical Physics
Accession number :
edsair.doi...........dd785ba15d568f1adce734e3ac6f6a08
Full Text :
https://doi.org/10.1063/1.477871