2022
DOI: 10.26434/chemrxiv-2022-vb60d
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Density matrix via few dominant observables for the ultrafast non-radiative decay in pyrazine

Abstract: Unraveling of the density matrix of a non-stationary quantum state as a function of a few observables provides a complementary view of quantum dynamics. Here we pay special attention to the entangled electron-nuclear motion. We have recently developed a practical way to identify the minimal set of the dominant observables that govern the quantal dynamics even in the case of strong non-adiabatic effects and large anharmonicity [Komarova et al., J. Chem. Phys. 155, 204110 (2021)]. Fast convergence in the number … Show more

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