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.
Authors
- Pierre‐François Loos (ORCID: https://orcid.org/0000-0003-0598-7425)
Institutions
- Centre National de la Recherche Scientifique (FR)
- Université Fédérale de Toulouse Midi-Pyrénées (FR)
- Laboratoire de Chimie et Physique Quantiques (FR)
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
- H2020 European Research Council