4 papers
Thermal PBE in warm dense matter: Does it matter and is it accurate?
Kushal Ramakrishna, Mani Lokamani, Zhandos A. Moldabekov +3
Conditional probability density functional theory has recently been used to derive the temperature dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation…
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…
Conditional probability density functional theory for solids
Peiwei You, Ryan Pederson, Kieron Burke +1
A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlati…
Enhancing molecular dynamics with equivariant machine-learned densities
Mihail Bogojeski, Muhammad R. Hasyim, Leslie Vogt-Maranto +3
Machine-learning interatomic potentials (MLIPs) have enabled molecular dynamics at near ab initio accuracy, yet remain limited to energies and forces by construction, leaving elect…