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).

DOI: 10.1063/1.3700800

Cite this paper

@article{Ojanper2012NonadiabaticEM, title={Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method.}, author={Ari Ojanper{\"a} and Ville Havu and Lauri Lehtovaara and Martti J Puska}, journal={The Journal of chemical physics}, year={2012}, volume={136 14}, pages={144103} }