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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 Vrije Universiteit B...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
The Journal of Chemical Physics
Article . 1997 . Peer-reviewed
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Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory

Authors: De Proft, Frank; Liu, S.; Parr, R.g.;

Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory

Abstract

New relations among reactivity descriptors are provided within the recently introduced modified isomorphic ensemble of density functional theory. In addition, expressions for the softness and hardness kernel are derived in the canonical, grand canonical, isomorphic, and grand isomorphic ensemble. There results a new definition for the local hardness, η(r)=[∂u(r)/∂N]σ=ησ−g(r), where g(r)=[∂υ(r)/∂N]σ and σ=ρ/N is the shape factor. This identifies the local hardness as a function measuring the response of the system’s external potential to a perturbation in electron number at a constant shape factor. Furthermore, it is shown that one cannot represent both local softness and local hardness unambiguously with one representation.

Country
Belgium
Keywords

DFT

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    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).
    79
    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.
    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Top 10%
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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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!
79
Top 10%
Top 10%
Average
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