Publication

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

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Thomas James Penfold
2013
Reviews

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.

Official source

https://infoscience.epfl.ch/entities/publication/8449331a-edd8-4917-b1b2-14b089136a51

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

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