2 papers
physics.chem-ph2026
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…
physics.comp-ph2026
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…