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Progress in Photon Science pp 197–220Cite as

Methods for the Simulation of Coupled Electronic and Nuclear Motion in Molecules Beyond the Born-Oppenheimer Approximation

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Part of the book series: Springer Series in Chemical Physics ((CHEMICAL,volume 119))

Abstract

We review theoretical methods which can be used for the simulation of time-dependent electronic and nuclear dynamics of gas-phase molecules beyond the Born-Oppenheimer approximation. We concentrate on methods which allow for a description of extensive electronic excitation and ionization. Particular emphasis is placed on the extended multiconfiguration time-dependent Hartree-Fock (Ex-MCTDHF) method. We provide a derivation of the equations of motion of the Ex-MCTDHF method, and discuss its advantages and disadvantages over the methods based on the Born-Huang expansion.

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Acknowledgements

This work was supported by JSPS KAKENHI grants no. JP15K17805, no. JP18K05024, and no. JP15H05696.

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Authors and Affiliations

  1. Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-0033, Japan

    Erik Lötstedt, Tsuyoshi Kato & Kaoru Yamanouchi

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  1. Erik Lötstedt
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  2. Tsuyoshi Kato
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  3. Kaoru Yamanouchi
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Correspondence to Erik Lötstedt .

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Editors and Affiliations

  1. Department of Chemistry, The University of Tokyo, Tokyo, Japan

    Kaoru Yamanouchi

  2. Institute of Chemistry, Saint Petersburg State University, Saint Petersburg, Russia

    Sergey Tunik

  3. Physics Faculty, Lomonosov Moscow State University, Moscow, Russia

    Vladimir Makarov

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Lötstedt, E., Kato, T., Yamanouchi, K. (2019). Methods for the Simulation of Coupled Electronic and Nuclear Motion in Molecules Beyond the Born-Oppenheimer Approximation. In: Yamanouchi, K., Tunik, S., Makarov, V. (eds) Progress in Photon Science. Springer Series in Chemical Physics, vol 119. Springer, Cham. https://doi.org/10.1007/978-3-030-05974-3_10

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