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cond-mat.mtrl-sci2026
Multi-scale calculation of light-induced structural changes in low-angle twisted bilayer WSe
Rafael R. Del Grande, David A. Strubbe
Exciton-phonon interactions in transition metal dichalcogenides (TMD) are strong and lead to phenomena such as coherent phonon generation. When stacked and twisted, their propertie…
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…