Excited states of the uniform electron gas

The uniform electron gas (UEG) is a cornerstone of density-functional theory (DFT) and the foundation of the local-density approximation, one of the most successful approximations in DFT. In this work, we extend the concept of UEG by introducing excited-state UEGs, systems characterized by a gap at the Fermi surface created by the excitation of electrons near the Fermi level. We report closed-form expressions of the reduced kinetic and exchange energies of these excited-state UEGs as functions of the density and the gap. In addition, we derive the leading term of the correlation energy in the high-density limit. By incorporating an additional variable representing the degree of excitation into the UEG paradigm, the present work introduces a new framework for constructing local and semi-local state-specific functionals for excited states.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-05-22
DOI
https://doi.org/10.1063/5.0263799
Citations
3
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
3.74

Funders

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article

Excited states of the uniform electron gas

Pierre‐François Loos
3 citations
The Journal of Chemical Physics
Advanced Chemical Physics Studies
3.74
article

Excited states of the uniform electron gas

Pierre‐François Loos
article en
3 citations

Abstract

The uniform electron gas (UEG) is a cornerstone of density-functional theory (DFT) and the foundation of the local-density approximation, one of the most successful approximations in DFT. In this work, we extend the concept of UEG by introducing excited-state UEGs, systems characterized by a gap at the Fermi surface created by the excitation of electrons near the Fermi level. We report closed-form expressions of the reduced kinetic and exchange energies of these excited-state UEGs as functions of the density and the gap. In addition, we derive the leading term of the correlation energy in the high-density limit. By incorporating an additional variable representing the degree of excitation into the UEG paradigm, the present work introduces a new framework for constructing local and semi-local state-specific functionals for excited states.

The Journal of Chemical PhysicsVol. 162(20)
Centre National de la Recherche Scientifique (FR), Université Fédérale de Toulouse Midi-Pyrénées (FR), Laboratoire de Chimie et Physique Quantiques (FR)
H2020 European Research Council
Affordable and clean energy
Openalex Percentile: Top 7%
Advanced Chemical Physics Studies
3.74
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Excited states of the uniform electron gas — Pierre‐François Loos · The Journal of Chemical Physics (2025) | TGRS Research Map | TGRS