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

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.


Published in:
Central European Journal Of Physics, 11, 9, 1059-1065
Year:
2013
Publisher:
Warsaw, Versita
ISSN:
1895-1082
Keywords:
Laboratories:




 Record created 2014-01-09, last modified 2018-09-13


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