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.
Modeling charge and energy transfer in active environments
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Surface hopping is the leading approach to help understand excited
molecules in active environments. In brief: An active environment changes
the photophysi...
3 days ago
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