Bulletin of the American Physical Society
54th Annual Meeting of the APS Division of Atomic, Molecular and Optical Physics
Volume 68, Number 7
Monday–Friday, June 5–9, 2023; Spokane, Washington
Session C11: V: Spectroscopy, Photoionization and Collisions
10:45 AM–12:45 PM,
Tuesday, June 6, 2023
Room: Virtual Platform
Chair: Imran Mirza, Miami University
Abstract: C11.00004 : Efficient integrators for the variational Gaussian wavepacket dynamics with applications to tunneling and vibronic spectra*
11:21 AM–11:33 AM
Presenter:
Roya Moghaddasi Fereidani
(École polytechnique fédérale de Lausanne (EPFL))
Authors:
Roya Moghaddasi Fereidani
(École polytechnique fédérale de Lausanne (EPFL))
Jiri Vanicek
(Ecole Polytechnique Federale de Lausanne)
Collaboration:
Laboratory of Theoretical Physical Chemistry (LCPT)
[1] E. J. Heller, The semiclassical way to dynamics and spectroscopy (Princeton University Press, Princeton, NJ, 2018).
[2] R. D. Coalson and M. Karplus, J. Chem. Phys. 93, 3919 (1990).
[3] E. J. Heller, J. Chem. Phys. 62, 1544 (1975).
[4] M. Wehrle, M. Šulc, and J. Vani´cek, J. Chem. Phys. 140, 244114 (2014).
[5] T. Begušic, E. Tapavicza and J. Vani´cek, J. Chem. Theory Comput. 18, 3065 (2022).
[6] E. Faou and C. Lubich, Comput. Visual. Sci. 9, 45 (2006).
*The authors acknowledge the financial support from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement No. 683069 – MOLEQULE).
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