Author

Marc K. Ickler

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#machine learning Preprint Oct 2026

All-electron machine-learned orbital-free density functional for periodic CHNO systems

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 Gaussian basis, while an equivariant network learns the kinetic and exchange-correlation energy from energies and gradients of non-ground-sta...

Marc K. Ickler, A. Hermann, Fred A. Hamprecht · 0 citations

Preprint Sep 2026

Orbital-Free Surrogate Functionals Yield Transferable Interatomic Potentials and Electron Densities

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 offering a route to scalable electronic structure calculations. Machine-learned orbital-free density functionals have recently achieved promisin...

Simon Wagner, Marc K. Ickler, Manuel V. Klockow et al. · 2 citations