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BY-NC-ND 3.0 license Open Access Published by De Gruyter Open Access November 24, 2013

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

  • Basile Curchod EMAIL logo , Thomas Penfold , Ursula Rothlisberger and Ivano Tavernelli
From the journal Open Physics

Abstract

We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the Born-Oppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed.

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Published Online: 2013-11-24
Published in Print: 2013-9-1

© 2013 Versita Warsaw

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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