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

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

Open Physics

2013

vol. 11

issue 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

100%

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

vol. 12

issue 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.

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2 Open Physics

1 2014

1 2013

2 Rothlisberger U.

2 Tavernelli I.

1 Alcamí M.

1 Champeaux J.-P.

1 Curchod B.

1 Gaigeot M.-P.

1 Hervé du Penhoat M.-A.

1 Le Padellec A.

1 López-Tarifa P.

1 Martín F.

1 Moretto-Capelle P.

1 Penfold T.

1 Politis M.-F.

1 Vuilleumier R.

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

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