期刊
CENTRAL EUROPEAN JOURNAL OF PHYSICS
卷 11, 期 9, 页码 1059-1065出版社
VERSITA
DOI: 10.2478/s11534-013-0321-2
关键词
nonadiabatic dynamics; time-dependent density functional theory; excited state; ab initio molecular dynamics
资金
- COST action [CM0702]
- Swiss NSF [200020-130082]
- NCCR-MUST
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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