Nonadiabatic Dynamics with Spin-orbit couplings

This thesis deals with the excited-states dynamics of molecules beyond the Bon-Oppenheimer approximation (nonadiabatic dynamics). The nuclei were always treated with classical mechanics while the electrons were treated quantum mechanically, using linear-response time-dependent density functional theory for the calculation of electronic excited states. The focus of the work is the treatment of intersystem crossing through the use of auxiliary wavefunctions to calculate spin-orbit coupling.
The text includes a review of the necessary theoretical concepts, an description of the method used to calculate spin-orbit coupling and applications to static calculations and dynamics simulations of small molecules and large carbon nanostructures.

    Keywords: TDDFT ; nonadiabatic dynamics ; intersystem crossing ; spin-orbit coupling

    Thèse École polytechnique fédérale de Lausanne EPFL, n° 7439 (2017)
    Programme doctoral Chimie et Génie chimique
    Faculté des sciences de base
    Centre européen de calcul atomique et moléculaire
    Jury: Prof. Lothar Helm (président) ; Prof. Dominic John Tildesley, Dr Ivano Tavernelli (directeurs) ; Prof. Clemence Corminboeuf, Dr Thomas Penfold, Prof. Jürg Hutter (rapporteurs)

    Public defense: 2017-2-24


    Record created on 2017-02-20, modified on 2017-05-12

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