TY - JOUR
T1 - Mixed quantum-classical dynamics with time-dependent external fields
T2 - A time-dependent density-functional-theory approach
AU - Tavernelli, Ivano
AU - Curchod, Basile F E
AU - Rothlisberger, Ursula
PY - 2010/5/19
Y1 - 2010/5/19
N2 - A mixed quantum-classical method aimed at the study of nonadiabatic dynamics in the presence of external electromagnetic fields is developed within the framework of time-dependent density functional theory. To this end, we use a trajectory-based description of the quantum nature of the nuclear degrees of freedom according to Tully's fewest switches trajectories surface hopping, where both the nonadiabatic coupling elements between the different potential energy surfaces, and the coupling with the external field are given as functionals of the ground-state electron density or, equivalently, of the corresponding Kohn-Sham orbitals. The method is applied to the study of the photodissociation dynamics of some simple molecules in gas phase.
AB - A mixed quantum-classical method aimed at the study of nonadiabatic dynamics in the presence of external electromagnetic fields is developed within the framework of time-dependent density functional theory. To this end, we use a trajectory-based description of the quantum nature of the nuclear degrees of freedom according to Tully's fewest switches trajectories surface hopping, where both the nonadiabatic coupling elements between the different potential energy surfaces, and the coupling with the external field are given as functionals of the ground-state electron density or, equivalently, of the corresponding Kohn-Sham orbitals. The method is applied to the study of the photodissociation dynamics of some simple molecules in gas phase.
UR - http://www.scopus.com/inward/record.url?scp=77953205656&partnerID=8YFLogxK
U2 - 10.1103/PhysRevA.81.052508
DO - 10.1103/PhysRevA.81.052508
M3 - Article (Academic Journal)
AN - SCOPUS:77953205656
SN - 1050-2947
VL - 81
JO - Physical Review A: Atomic, Molecular and Optical Physics
JF - Physical Review A: Atomic, Molecular and Optical Physics
IS - 5
M1 - 052508
ER -