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All-electron machine-learned orbital-free density functional for periodic CHNO systems
Marc K. Ickler, Andreas Hermann, Fred A. Hamprecht
We introduce STRUCTURES-P, a machine-learned all-electron orbital-free density functional for periodic CHNO systems. Electrostatics are evaluated analytically in an atom-centered G…
Orbital-Free Surrogate Functionals Yield Transferable Interatomic Potentials and Electron Densities
Simon Wagner, Marc K. Ickler, Manuel V. Klockow +2
Orbital-free density functional theory seeks to compute the energy of an electronic system directly from its electron density, avoiding one-electron wave functions and thereby offe…
Stable and Accurate Orbital-Free DFT Powered by Machine Learning
Roman Remme, Tobias Kaczun, Tim Ebert +10
Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to th…