On-water catalysis accelerates reactions between poorly soluble organic substrates in aqueous suspensions, but its molecular origin remains debated. This Account argues that hydrogen bonding and proton transfer can both enhance charge-transfer stabilization between the organic reactants. Hydrogen bonds from surface wat...
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
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.· Journal of Chemical Theory a...· 1 citation
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
This work benchmarks a curvature-assisted variant in which inverse-Hessian information accumulated by Broyden–Fletcher–Goldfarb–Shanno (BFGS) and limited-memory BFGS (L-BFGS) relaxation is recycled as an escape model, which requires no explicit second derivatives and no additional force evaluations before proposing low...
Daniel Schärf, T. Kühne· Theoretical Chemistry accoun...· 0 citations
This work presents a robust and fully periodic QM/MM interface between the open-source molecular dynamics engine GROMACS and the electronic structure theory code CP2K that enables efficient and reproducible QM/MM molecular dynamics and enhanced sampling simulations with a consistent treatment of long-range electrostati...
D. Morozov, C. Blau, Ole Schütt et al.· Journal of Chemical Informat...· 0 citations
Through-hydrogen-bond scalar couplings are attractive NMR observables because they connect high-precision spectroscopy with local hydrogen-bond structure. It is less clear whether they can also report hydrogen-bond covalency in amorphous ice and other frozen or heterogeneous aqueous environments. Here, we combine ab in...
Hossam Elgabarty, T. Kühne· Journal of Physical Chemistr...· 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
Mandala is a modular software framework for learning block-sparse electronic-structure matrices with E(3)-equivariant graph neural networks that connects electronic-structure learning and observable-guided modeling while retaining a representation tied to quantum-mechanical operators rather than only scalar or vector t...
B. Brzoza, Wiktoria Szopa, Z. Elabid et al.· 0 citations
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