382 citations · 492 across the 6 of their papers we have counts for
6 papers
Separable Force Matching of PBE0 Hybrid-Functional Reference Forces for Path-Integral Simulations of Liquid Water
Jan Kessler, Thomas Spura, Kristof Karhan +1
Force-matched water models provide a practical route from first-principles reference data to long classical and path-integral molecular simulations. Previous flexible four-site pot…
Basis-free neural-network geminal and Jastrow factors for variational Monte Carlo
Jan Kessler, Thomas D. Kühne
Neural-network quantum states offer a flexible route to compact many-electron wave functions, but their practical accuracy depends strongly on how fermionic antisymmetry, electron…
Dynamics of Cycles in Polyhedra I: The Isolation Lemma
Jan Kessler, Jens M. Schmidt
A cycle of a graph is \emph{isolating} if every component of is a single vertex. We show that isolating cycles in polyhedral graphs can be extended to larger ones:…
Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo
Jan Kessler, Francesco Calcavecchia, Thomas D. Kühne
Inspired by the universal approximation theorem and widespread adoption of artificial neural network techniques in a diversity of fields, we propose feed-forward neural networks as…
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Venkat Kapil, Mariana Rossi, Ondrej Marsalek +23
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomi…
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab-Initio Molecular Dynamics Simulations
Jan Kessler, Hossam Elgabarty, Thomas Spura +4
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conj…