The exact forces on classical nuclei in non-adiabatic charge transfer

The Journal of Chemical Physics
Federica AgostiniE K U Gross

Abstract

The decomposition of electronic and nuclear motion presented in Abedi et al. [Phys. Rev. Lett. 105, 123002 (2010)] yields a time-dependent potential that drives the nuclear motion and fully accounts for the coupling to the electronic subsystem. Here, we show that propagation of an ensemble of independent classical nuclear trajectories on this exact potential yields dynamics that are essentially indistinguishable from the exact quantum dynamics for a model non-adiabatic charge transfer problem. We point out the importance of step and bump features in the exact potential that are critical in obtaining the correct splitting of the quasiclassical nuclear wave packet in space after it passes through an avoided crossing between two Born-Oppenheimer surfaces and analyze their structure. Finally, an analysis of the exact potentials in the context of trajectory surface hopping is presented, including preliminary investigations of velocity-adjustment and the force-induced decoherence effect.

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Citations

Feb 16, 2016·The Journal of Physical Chemistry. a·Axel SchildE K U Gross
Apr 1, 2016·Journal of Chemical Theory and Computation·Federica AgostiniEberhard K U Gross
May 10, 2016·The Journal of Chemical Physics·Julian AlbertVolker Engel
Jul 28, 2016·The Journal of Chemical Physics·Basile F E CurchodE K U Gross
Aug 9, 2016·The Journal of Chemical Physics·F G Eich, Federica Agostini
Feb 6, 2017·The Journal of Physical Chemistry Letters·Basile F E Curchod, Federica Agostini
Mar 10, 2017·Journal of Chemical Theory and Computation·Johannes FlickAngel Rubio
May 20, 2017·Physical Chemistry Chemical Physics : PCCP·Mirjam FalgeStefanie Gräfe
Jun 18, 2017·The Journal of Physical Chemistry Letters·Seung Kyu MinE K U Gross
Jul 25, 2017·Journal of Chemical Theory and Computation·Xiaojing WuAurélien de la Lande
Jan 19, 2019·Physical Chemistry Chemical Physics : PCCP·Michael FilatovCheol Ho Choi
Sep 7, 2019·Physical Review Letters·Lionel LacombeNeepa T Maitra
Apr 22, 2019·The Journal of Chemical Physics·Graeme H GosselNeepa T Maitra
Mar 10, 2017·Proceedings of the National Academy of Sciences of the United States of America·Johannes FlickAngel Rubio
Feb 24, 2017·The Journal of Chemical Physics·Kilian HaderVolker Engel
Sep 17, 2020·The Journal of Chemical Physics·Norah M HoffmannNeepa T Maitra
Jan 15, 2016·Physical Review Letters·Elham KhosraviNeepa T Maitra
Oct 22, 2018·The Journal of Chemical Physics·Chao LianSheng Meng
Feb 8, 2020·Physical Review Letters·Francesco TalottaFederica Agostini
Jan 9, 2021·The Journal of Chemical Physics·Phillip MartinezNeepa T Maitra
Jan 28, 2021·The Journal of Chemical Physics·Carlotta PieroniFederica Agostini
Mar 24, 2021·The Journal of Chemical Physics·Marco SchiròFederica Agostini
Apr 17, 2021·The Journal of Chemical Physics·Moritz Heindl, Leticia González
Jun 18, 2021·Journal of Chemical Theory and Computation·Patricia Vindel-ZandbergenNeepa T Maitra
Jul 8, 2020·Journal of Chemical Theory and Computation·Francesco TalottaFederica Agostini
May 17, 2018·Chemical Reviews·Rachel Crespo-Otero, Mario Barbatti
Feb 22, 2018·Chemical Reviews·Basile F E Curchod, Todd J Martínez
Aug 1, 2018·Journal of Chemical Theory and Computation·Graeme H GosselNeepa T Maitra
Aug 14, 2020·The Journal of Physical Chemistry. a·Francesco TalottaGiovanni Ciccotti
Sep 11, 2021·Journal of Chemical Theory and Computation·Carlotta Pieroni, Federica Agostini

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