Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method

A. Ojanperä, V. Havu, Lauri Lehtovaara, M. Puska

Research output: Contribution to journalArticleScientificpeer-review

21 Citations (Scopus)
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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 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 H2C=NH+2 in both the adiabatic and the nonadiabatic regimes, and the hydrogen bombardment of C40H16.
Original languageEnglish
Article number144103
Pages (from-to)1-9
Number of pages9
JournalJournal of Chemical Physics
Volume136
Issue number14
DOIs
Publication statusPublished - 2012
MoE publication typeA1 Journal article-refereed

Keywords

  • Ehrenfest molecular dynamics
  • Nonadiabatic processes
  • PAW
  • TDDFT

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