TY - JOUR
T1 - Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory
AU - Curchod, Basile F E
AU - Penfold, Thomas J.
AU - Rothlisberger, Ursula
AU - Tavernelli, Ivano
PY - 2013
Y1 - 2013
N2 - 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.
AB - 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.
KW - ab initio molecular dynamics
KW - excited state
KW - nonadiabatic dynamics
KW - time-dependent density functional theory
UR - http://www.scopus.com/inward/record.url?scp=84891076783&partnerID=8YFLogxK
U2 - 10.2478/s11534-013-0321-2
DO - 10.2478/s11534-013-0321-2
M3 - Review article (Academic Journal)
AN - SCOPUS:84891076783
SN - 1895-1082
VL - 11
SP - 1059
EP - 1065
JO - Central European Journal of Physics
JF - Central European Journal of Physics
IS - 9
ER -