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physics.comp-ph2020★ 46 cited
Data-driven kinetic energy density fitting for orbital-free DFT: linear vs Gaussian process regression
Sergei Manzhos, Pavlo Golub
We study the dependence of kinetic energy densities (KED) on density-dependent variables that have been suggested in previous works on kinetic energy functionals (KEF) for orbital-…
physics.comp-ph2018
Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning
Pavlo Golub, Sergei Manzhos
We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variabl…