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

Curchod, Basile F. E.Penfold, Thomas J.Rothlisberger, UrsulaTavernelli, Ivano2014-01-092014-01-092014-01-09201310.2478/s11534-013-0321-2https://infoscience.epfl.ch/handle/20.500.14299/99381WOS:000327496300002We 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.nonadiabatic dynamicstime-dependent density functional theoryexcited stateab initio molecular dynamicsNonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theorytext::journal::journal article::review article