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physics.chem-ph2023★ 16 cited
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…
physics.chem-ph2019
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…