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Non-adiabatic transitions near avoided crossings: theory and numerics

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Abstract

We present a review of rigorous mathematical results about non-adiabatic transitions in molecular systems that are associated with avoided crossings of electron energy level surfaces. We then present a novel numerical technique for studying these transitions that is based on expansions in semiclassical wavepackets.

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Authors and Affiliations

  1. Seminar for Applied Mathematics, ETH Zürich, 8092, Zürich, Switzerland

    Raoul Bourquin & Vasile Gradinaru

  2. Department of Mathematics and Center for Statistical Mechanics, Mathematical Physics, and Theoretical Chemistry, Virginia Polytechnic Institute and State University, Blacksburg, VA, 24061-0123, USA

    George A. Hagedorn

Authors
  1. Raoul Bourquin
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  2. Vasile Gradinaru
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  3. George A. Hagedorn
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Correspondence to George A. Hagedorn.

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Bourquin, R., Gradinaru, V. & Hagedorn, G.A. Non-adiabatic transitions near avoided crossings: theory and numerics. J Math Chem 50, 602–619 (2012). https://doi.org/10.1007/s10910-011-9827-2

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  • DOI: https://doi.org/10.1007/s10910-011-9827-2

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