30 citations · 62 across the 5 of their papers we have counts for
6 papers
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 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…
Seven Useful Questions in Density Functional Theory
Steven Crisostomo, Ryan Pederson, John Kozlowski +6
We explore a variety of unsolved problems in density functional theory, where mathematicians might prove useful. We give the background and context of the different problems, and w…
Large scale quantum chemistry with Tensor Processing Units
Ryan Pederson, John Kozlowski, Ruyi Song +8
We demonstrate the use of Google's cloud-based Tensor Processing Units (TPUs) to accelerate and scale up conventional (cubic-scaling) density functional theory (DFT) calculations.…
Lies My Teacher Told Me About Density Functional Theory: Seeing Through Them with the Hubbard Dimer
Kieron Burke, John Kozlowski
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 sc…
Density functional analysis: The theory of density-corrected DFT
Stefan Vuckovic, Suhwan Song, John Kozlowski +2
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper prov…