188 citations · 685 across the 13 of their papers we have counts for
13 papers
Exact Conditions for Ensemble Density Functional Theory
Thais R. Scott, John Kozlowski, Steven Crisostomo +2
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scal…
Møller-Plesset and density-fixed adiabatic connections for a model diatomic system at different correlation regimes
Sara Giarrusso, Aurora Pribram-Jones
In recent years, Adiabatic Connection Interpolations developed within Density Functional Theory (DFT) have been found to provide satisfactory performances in the calculation of int…
Comparing correlation components and approximations in Hartree-Fock and Kohn-Sham theories via an analytical test case study
Sara Giarrusso, Aurora Pribram-Jones
The asymmetric Hubbard dimer is a model that allows for explicit expressions of the Hartree-Fock (HF) and Kohn-Sham (KS) states as analytical functions of the external potential, $…
Direct extraction of excitation energies from ensemble density-functional theory
Zeng-hui Yang, Aurora Pribram-Jones, Kieron Burke +1
A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals…
Exact conditions on the temperature dependence of density functionals
Kieron Burke, Justin C. Smith, Paul E. Grabowski +1
Universal exact conditions guided the construction of most ground-state density functional approximations in use today. We derive the relation between the entropy and Mermin free e…
Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation
Justin C Smith, Aurora Pribram-Jones, Kieron Burke
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the si…
Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem
Aurora Pribram-Jones, Paul E. Grabowski, Kieron Burke
The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of…
Connection formulas for thermal density functional theory
Aurora Pribram-Jones, Kieron Burke
The adiabatic connection formula of ground-state density functional theory relates the correlation energy to a coupling-constant integral over a purely potential contribution, and…
Bypassing the malfunction junction in warm dense matter simulations
Attila Cangi, Aurora Pribram-Jones
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Current…
DFT: A Theory Full of Holes?
Aurora Pribram-Jones, David A. Gross, Kieron Burke
This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is…
Excitations and benchmark ensemble density functional theory for two electrons
Aurora Pribram-Jones, Zeng-hui Yang, John R. Trail +3
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ens…
Exact and approximate Kohn-Sham potentials in ensemble density-functional theory
Zeng-hui Yang, John R. Trail, Aurora Pribram-Jones +3
We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) from the ground and excited states of helium. The exchange-correlation (XC) potential is c…
Thermal Density Functional Theory in Context
Aurora Pribram-Jones, Stefano Pittalis, E. K. U. Gross +1
This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review…