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A transversing connection between density functionals

Authors: Takao Tsuneda; Muneaki Kamiya; Naoki Morinaga; Kimihiko Hirao;

A transversing connection between density functionals

Abstract

We identified a transversing physical connection between kinetic, exchange, and correlation functionals by using parameter-free (Pfree) exchange and one-parameter progressive (OP) correlation. On the basis of this connection, we investigated how the calculated energies and chemical properties depend on the shape of the functional in the Kohn–Sham scheme. We found that the fundamental conditions of the functionals are connected through Pfree and OP functionals with the exception of a rapidly varying density limit. We also found that the calculated properties are highly affected by the exchange functional shape in particular regions of xσ=|∇ρσ|/ρσ4/3.

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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!
19
Top 10%
Top 10%
Top 10%
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