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

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Curchod B., Penfold T., Rothlisberger U., Tavernelli I.
Open Physics
|
2013
|
vol. 11
|
issue 9
1059-1065
EN
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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