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20172025
most citedKinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning

69 citations · 215 across the 10 of their papers we have counts for

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Showing 2018Show all

2 papers · 1 filter

cond-mat.mtrl-sci2018★ 20 cited

Stability of charges in titanium compounds and charge transfer to oxygen in titanium dioxide

Daniel Koch, Pavlo Golub, Sergei Manzhos

We investigate the charge density distribution in titanium dioxide, molecular titanium complexes and a variety of periodic titanium compounds using delocalization indices and Bader…

physics.comp-ph2018★ 69 cited

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…