Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method

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

doi:10.1063/1.3700800

Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method

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

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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 language	English
Article number	144103
Pages (from-to)	1-9
Number of pages	9
Journal	Journal of Chemical Physics
Volume	136
Issue number	14
DOIs	https://doi.org/10.1063/1.3700800
Publication status	Published - 2012
MoE publication type	A1 Journal article-refereed

Keywords

Ehrenfest molecular dynamics
Nonadiabatic processes
PAW
TDDFT

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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.",

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AU - Havu, V.

AU - Lehtovaara, Lauri

AU - Puska, M.

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