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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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2012
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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
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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.