Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method
Loading...
Journal Title
Journal ISSN
Volume Title
School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
2012
Major/Subject
Mcode
Degree programme
Language
en
Pages
144103/1-9
Series
The Journal of Chemical Physics, Volume 136, Issue 14
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 dynamicsequations within the real-space PAW method. We demonstrate the applicability of our method by studying the vibration of NaCl, the torsional rotation of H2C=NH+2 in both the adiabatic and the nonadiabatic regimes, and the hydrogen bombardment of C40H16.Description
Keywords
TDDFT, Nonadiabatic processes, PAW, Ehrenfest molecular dynamics
Citation
Ojanperä, Ari & Havu, Ville & Lehtovaara, Lauri & Puska, Martti J. 2012. Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method. The Journal of Chemical Physics. Volume 136, Issue 14. 144103/1-9. ISSN 1089-7690 (electronic). DOI: 10.1063/1.3700800.