Wednesday 13 December 2017

Nonadiabatic photodynamics of large systems using the TD-DFTB method

There is a new interface between the Newton-X and DFTB+ packages that allows performing nonadiabatic photodynamics of large systems in a highly efficient manner. This is described in a new paper "Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping" that just appeared in J. Chem. Theory Comput. Check it out.

You can check Mario Barbatti's blog for some more information.

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