Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method
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en
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9
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Journal of Chemical Physics, Volume 136, issue 14, pp. 1-9
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.Description
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Ojanperä, A, Havu, V, Lehtovaara, L & Puska, M 2012, 'Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method', Journal of Chemical Physics, vol. 136, no. 14, 144103, pp. 1-9. https://doi.org/10.1063/1.3700800