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

게시일: 2018. 2. 26 오전 5:56:10

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.