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

100%

Curchod B. , Penfold T. , Rothlisberger U. , Tavernelli I.

Open Physics

2013

tom 11

nr 9

1059-1065

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.

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

51%

López-Tarifa P. , Hervé du Penhoat M.-A. , Vuilleumier R. , Gaigeot M.-P. , Rothlisberger U. , Tavernelli I. , Le Padellec A. , Champeaux J.-P. , Alcamí M. , Moretto-Capelle P. , Martín F. , Politis M.-F.

Open Physics

2014

tom 12

nr 2

97-102

We use time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate the fragmentation of doubly ionized uracil in gas phase. Different initial electronic excited states of the dication are obtained by removing electrons from different inner-shell orbitals of the neutral species. We show that shape-equivalent orbitals lead to very different fragmentation patterns revealing the importance of the intramolecular chemical environment. The results are in good agreement with ionion coincidence measurements of uracil collision with 100 keV protons.