Author

Frederick Stein

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Open access Sep 2026

Systematic trends in water properties across Jacob's ladder density functionals

Kohn–Sham density functional theory is the workhorse of computational materials science and chemistry, but the optimal choice of exchange–correlation approximation for a given system is often unclear. Traditional benchmark studies typically compare selected density functional approximations (DFAs) against high-level qu...

Nam Dao, Daniel S. King, Frederick Stein et al. · Digital Discovery · 6 citations

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