Author

Johann Pototschnig

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Preprint Sep 2026

Native implementation of the machine-learned Skala exchange-correlation functional in CP2K: Unified one-centre reconstruction for molecular and condensed-phase calculations

We implement the machine-learned Skala exchange-correlation (XC) functional natively in CP2K using its Gaussian and plane-wave (GPW) and Gaussian and augmented-plane-wave (GAPW) methods. A joint one-centre reconstruction of density, density gradients, and kinetic-energy density before functional evaluation preserves mi...

Johann Pototschnig, Franz Pöschel, Jürg Hutter et al. · 0 citations

Preprint Aug 2026

Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC

Machine-learned exchange--correlation (XC) functionals offer a route to improve Kohn--Sham density-functional theory without incurring the cost of explicitly correlated electronic-structure methods. Their use in production simulation codes, however, requires a well-defined mapping between the learned model and the host...

Franz Pöschel, Johann Pototschnig, Frederick Stein et al. · 0 citations