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A new surface hopping algorithm for quantum coherence has been published.

posted Feb 25, 2018, 9:56 PM by 민승규
A decoherence-induced surface hopping algorithm based on the exact factorization (DISH-XF) has been published in The Journal of Physical Chemistry Letters. DISH-XF exploits the decoherence term from the exact electron-nuclear correlation in addition to the original fewest-switch surface hopping (FSSH) algorithm. As a results, DISH-XF algorithm can describe quantum coherence in excited state molecular dynamics with a very low computational cost compared to FSSH.