Best practices for second-generation Car-Parrinello ab initio molecular dynamics with CP2K/Quickstep (opens in new tab)

arXiv:2601.12191v2 Announce Type: replace-cross Abstract: Second-generation Car--Parrinello \textit{ab initio} molecular dynamics (CP2G AIMD) combines a Born--Oppenheimer-like nuclear equation of motion with a predictor-corrector propagation of the one-particle density matrix and a modified Langevin equation to ensure an accurate sampling of the Boltzmann distribution. In the CP2K implementation, this approach can substantially reduce the number of self-consistent-field iterations required pe...