Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential
Mikito Fujinami, Ryo Kageyama, Junji Seino, Yasuhiro Ikabata, Hiromi Nakai
Topics & Concepts
Kinetic energyOrbital-free density functional theoryDensity functional theoryGaussianEnergy (signal processing)Kinetic schemeElectron densityStatistical physicsComputational chemistryAtomic physicsElectronLocal-density approximationChemistryMolecular physicsPhysicsQuantum mechanicsMachine Learning in Materials ScienceAdvanced Chemical Physics StudiesCatalysis and Oxidation Reactions