16 citations · 17 across the 6 of their papers we have counts for
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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…
KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory
Roman Remme, Tobias Kaczun, Maximilian Scheurer +2
Orbital-free density functional theory (OF-DFT) holds the promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to c…