Preprint
Aug 2026
Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC
This work establishes a validated molecular implementation of Skala in CP2K through GauXC, which gives consistent energies, forces validated against finite-difference total-energy checks, and force-based molecular-virial diagnostics for representative molecular cases.
Franz Pöschel, Johann Pototschnig, Frederick Stein et al.
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