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Author

Sebastian Ehlert

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Open access Sep 2026

Periodic GFN2‑xTB in CP2K: Multipolar Ewald Electrostatics, k‑Point Sampling, and Transferability Benchmarks for Solids

Extended tight-binding methods are attractive for condensed-phase simulations because they retain an explicit electronic Hamiltonian at a cost far below conventional density functional theory. Their transferability to periodic materials, however, cannot be assessed reliably without a genuinely periodic Hamiltonian, Bri...

Vahideh Alizadeh, Johann V. Pototschnig, L. M. Seidler et al. · 1 citation
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. · 0 citations
Review Jul 2026

CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response

The present work revisits the methods within CP2K that turn electronic structure into dynamics, transport, and spectroscopic response, highlighting CP2K's unique capability to unify quantum chemistry with quantum and statistical mechanics within a versatile, holistic simulation environment.

Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty et al. · 1 citation · ⚡1

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