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https://doi.org/10.1103/physre...
Article . 1995 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
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https://dx.doi.org/10.48550/ar...
Article . 1995
License: arXiv Non-Exclusive Distribution
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Occupation numbers in density-functional calculations

Authors: Valiev, M. M.; Fernando, G. W.;

Occupation numbers in density-functional calculations

Abstract

It is the intention of this paper to rigorously clarify the role of the occupation numbers in the current practical applications of the density functional formalism. In these calculations one has to decide how to distribute a given, fixed number of electrons over a set of single-particle orbitals. The conventional choice is to have orbitals below the Fermi level completely occupied and the orbitals above the Fermi level empty. Although there is a certain confusion in literature why this choice is superior to any others, the general belief is that it can justified by treating the occupation numbers as variational parameters and then applying Janak's theorem or similar reasoning. We demonstrate that there is a serious flaw in those arguments,mainly the kinetic energy and therefore the exchange-correlation potential are not differentiable with respect to density for arbitrary occupation numbers. It is rigorously shown that in the present context of the density functional calculations there is no freedom to vary the occupation numbers. The occupation numbers cannot be considered as variational parameters.

10 pages, Revtex, accepted for publication by Phys.Rev.B

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Keywords

Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, Physics - Chemical Physics, Condensed Matter (cond-mat), Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Condensed Matter

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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!
27
Average
Top 10%
Top 10%
Green