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
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
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
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
Stimulated by the renewed interest and recent developments in semiempirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water under ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional neglect of diatomic differential overlap...
Xin Wu, Hossam Elgabarty, Vahideh Alizadeh et al.· Journal of Chemical Physics· 1 citation
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