2014年度 物質生命理工学科コロキウム

Electronically nonadiabatic wave packet propagation using frozen Gaussian scattering
講師：Dr. Alexey Kondorskiy (Physical Institute of Russian Academy of Science)

日時/場所	2014年 10月31日（金） 13:30-15:00 （8号館308号室）

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　講師にDr. Alexey Kondorskiy (Physical Institute of Russian Academy of Science) をお招きして、以下の内容でご講演いただきます。皆様お誘い合わせのうえご参加ください。
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"Electronically nonadiabatic wave packet propagation using frozen Gaussian scattering"
Dr. Alexey Kondorskiy (Physical Institute of Russian Academy of Science)

Modern methods to perform wave packet propagation to describe chemical dynamics of many degrees of freedom would be discussed.  Significant attention would be paid to approaches which allow incorporation of effects of nonadiabatic transition into such wave packet propagation methods. A novel Frozen Gaussian Scattering (FGS) method to calculate bunches of hopping trajectories to describe various quantum effects would be introduced. It would be demonstrated that since the FGS provides all necessary phase information, it could be used at the first stage of chemical dynamics computations performed with various kinds of modern adiabatic wave packet propagation methods and SC-IVR theories. Thus these techniques could be extended to treat electronically nonadiabatic molecular processes in quite efficient way. As an example implementation of the FGS approach into the Herman-Kluk frozen Gaussian approximation would be presented and efficiency of the result technique would be demonstrated. A ways to extend FGS approach to treat tunneling would be discussed.

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