3 papers
cond-mat.mtrl-sci2025
Machine learning-guided construction of an analytic kinetic energy functional for orbital free density functional theory
Sergei Manzhos, Johann Luder, Pavlo Golub +1
Machine learning (ML) of kinetic energy functionals (KEF) for orbital-free density functional theory (OF-DFT) holds the promise of addressing an important bottleneck in large-scale…
cond-mat.mtrl-sci2024
A machine-learned kinetic energy model for light weight metals and compounds of group III-V elements
Johann Lüder, Manabu Ihara, Sergei Manzhos
We present a machine-learned (ML) model of kinetic energy for orbital-free density functional theory (OF-DFT) suitable for bulk light weight metals and compounds made of group III-…
cond-mat.mtrl-sci2023
Machine learning of kinetic energy densities with target and feature averaging: better results with fewer training data
Sergei Manzhos, Johann Lüder, Manabu Ihara
Machine learning of kinetic energy functionals (KEF), in particular kinetic energy density (KED) functionals, has recently attracted attention as a promising way to construct KEFs…