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review article
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.
Type
review article
Web of Science ID
WOS:000327496300002
Publication date
2013
Publisher
Published in
Volume
11
Issue
9
Start page
1059
End page
1065
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
January 9, 2014
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