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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao https://doi.org/10.1...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
https://doi.org/10.1103/physre...
Article . 1994 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
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Simple but efficient correlation functional from a model pair-correlation function

Authors: , Proynov; , Salahub;

Simple but efficient correlation functional from a model pair-correlation function

Abstract

A gradientless correlation functional is derived within the Kohn-Sham density-functional theory (DFT) based on a spin-polarized pair correlation function of Colle-Salvetti type. The functional involves explicitly only the antiparallel spin correlation while parallel-spin correlation is taken into account indirectly in a manner providing self-interaction-free results. Combined with the local-spin-density (LSD) exchange, and with the nonlocal exchange functional of Becke, the resulting DFT schemes are tested on a set of atoms and small molecules. Compared to experiment, the calculated correlation energies of molecules are on average better than those obtained by other functionals employed in the deMon code [A. St.-Amant and D. R. Salahub, Chem. Phys. Lett. 169, 387 (1990)]: Becke-Perdew (88) and Perdew-Wang (91). For atoms the correlation functional gives slightly worse results than Perdew-Wang (91), but substantially better than the LSD approximation. The corresponding binding energies are on average slightly better than those obtained by the existing gradient-corrected schemes and in excellent agreement with experiment.

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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!
46
Top 10%
Top 10%
Top 10%
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