Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method

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...

Full description

Saved in:
Bibliographic Details
Published inThe Journal of chemical physics Vol. 136; no. 14; p. 144103
Main Authors Ojanperä, Ari, Havu, Ville, Lehtovaara, Lauri, Puska, Martti
Format Journal Article
LanguageEnglish
Published United States 14.04.2012
Online AccessGet more information

Cover

More Information
Summary: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).
ISSN:1089-7690
DOI:10.1063/1.3700800