104 citations · 120 across the 7 of their papers we have counts for
7 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…
Conditional probability density functional theory for solids
Peiwei You, Ryan Pederson, Kieron Burke +1
The recently developed conditional probability density functional theory (CP-DFT) yields direct access to the exchange-correlation hole of a system, an important correlation functi…
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…
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…
Exchange-correlation energy from Green's functions
Steven Crisostomo, E. K. U. Gross, Kieron Burke
DFT calculations yield useful ground-state energies and densities, while Green's function techniques (such as ) are mostly used to produce spectral functions. From the Galitski…
Generalized Gradient Approximation Made Thermal
John Kozlowski, Dennis Perchak, Kieron Burke
Using the methodology of conditional-probability density functional theory, and several mild assumptions, we calculate the temperature-dependence of the Perdew-Burke-Ernzerhof (PBE…
Exact conditions and scaling relations in finite temperature density functional theory
S. Pittalis, C. R. Proetto, A. Floris +4
Finite temperature density functional theory provides, in principle, an exact description of the thermodynamical equilibrium of many-electron systems. In practical applications, ho…