Ensemble density functional theory with spherically symmetric densities
The spherical ensemble theory of excited states is developed. The Hohenberg-Kohn theorems are extended to ensembles with spherically symmetric densities via constrained search, and spherical ensemble Kohn-Sham-like equations are derived. The spherical ensemble theory makes it possible to apply a different partition of the energy functional. The spherical Hartree expression is generalized to ensembles. An exactly soluble model of a harmonic two-electron molecule is analyzed.
Authors
- Ágnes Nagy (ORCID: https://orcid.org/0000-0003-2605-9644)
Institutions
- University of Debrecen (HU)
Publication Details
- Journal
- The Journal of Chemical Physics
- Published
- 2025-05-02
- DOI
- https://doi.org/10.1063/5.0255837
- Citations
- 4
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 4.99
Funders
- Debreceni Egyetem