Showing physics.comp-phShow all
2 papers · 1 filter
physics.comp-ph2026
Best practices for second-generation Car-Parrinello ab initio molecular dynamics with CP2K/Quickstep
Thomas D. Kühne
Second-generation Car--Parrinello \textit{ab initio} molecular dynamics (CP2G AIMD) combines a Born--Oppenheimer-like nuclear equation of motion with a predictor-corrector propagat…
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…