2 papers
cond-mat.mtrl-sci2026
Analyzing Band Gaps in Ensemble Density Functional Theory using Thermodynamic Limits of Finite One-Dimensional Model Systems
Gregory G. V. Kenning, Remi J. Leano, David A. Strubbe
Ensemble Density Functional Theory (EDFT) is a promising extension to Density Functional Theory (DFT) for calculating excited states. While Kohn-Sham eigenvalue differences underes…
cond-mat.mtrl-sci2024
Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models
Remi J. Leano, Aurora Pribram-Jones, David A. Strubbe
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of…