title: Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method.
abstract: We derive equations for nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave (PAW) formalism. The discretization of the electrons is time-dependent as the augmentation functions depend on the positions of the nuclei. We describe the implementation of the Ehrenfest molecular dynamics equations within the real-space PAW method. We demonstrate the applicability of our method by studying the vibration of NaCl, the torsional rotation of H(2)C=NH(2)(+) in both the adiabatic and the nonadiabatic regimes, and the hydrogen bombardment of C(40)H(16).
authors.affiliation: Department of Applied Physics, Aalto University, P.O. Box 11100, FI-00076 Aalto, Finland.
authors.forename: Ari
authors.initials: A
authors.lastname: Ojanperä
authors.forename: Ville
authors.initials: V
authors.lastname: Havu
authors.forename: Lauri
authors.initials: L
authors.lastname: Lehtovaara
authors.forename: Martti
authors.initials: M
authors.lastname: Puska