3 papers
physics.chem-ph2026
Ensemble Time-Dependent Density Functional Theory
Kimberly J. Daas, Steven Crisostomo, Kieron Burke
Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising altern…
physics.chem-ph2026
Constraint-aware functional cloning for stable and transferable machine-learned density functional theory
Sara Navarro-RodrÃguez, Alec Wills, Kimberly J. Daas +2
We study a simple but useful test for neural exchange-correlation (XC) functionals: can a neural model reproduce an established XC functional when it is used self-consistently? We…
physics.chem-ph2026
Approximate normalizations for approximate density functionals
Adam Clay, Kiril Datchev, Wenlan Miao +3
It seems self-evident that a density functional calculation should be normalized to the number of electrons in the system. We present multiple examples where the accuracy of the ap…