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Constraints on density functionals and density functional derivatives

Authors: Daniel Joubert;

Constraints on density functionals and density functional derivatives

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).

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
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