5 papers · 1 filter
Constraint-aware functional cloning for stable and transferable machine-learned density functional theory
Sara Navarro-Rodríguez, 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…
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…
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…
The Møller-Plesset Adiabatic Connection at Large Coupling Strengths for Open-shell Systems
Kimberly J. Daas, Eveline Klute, Michael Seidl +1
We study the adiabatic connection that has as weak-coupling expansion the Møller-Plesset perturbation series, generalizing to the open-shell case previous closed-shell results for…
Regularized and Opposite spin-scaled functionals from Møller-Plesset adiabatic connection -- higher accuracy at lower cost
Kimberly J. Daas, Derk P. Kooi, Nina C. Peters +4
Non-covalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we pr…