Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method

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© 2012 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the authors and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics, Volume 136, Issue 14 and may be found at http://scitation.aip.org/content/aip/journal/jcp/136/14/10.1063/1.3700800.
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Journal Title

Journal ISSN

Volume Title

School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

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.

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Keywords

TDDFT, Nonadiabatic processes, PAW, Ehrenfest molecular dynamics

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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.