Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method
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Journal Title
Journal ISSN
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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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.
