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Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory |
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| Authors: | Basile F. E. Curchod Thomas J. Penfold Ursula Rothlisberger Ivano Tavernelli |
| Affiliation: | 1. Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland 2. Laboratoire de Spectroscopie Ultrarapide, Ecole Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland 3. SwissFEL, Paul Scherrer Inst., CH-5232, Villigen, Switzerland |
| Abstract: | 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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