There is a new interface between the NewtonX 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 TDDFTB Surface Hopping" that just appeared in J. Chem. Theory Comput. Check it out.
You can check Mario Barbatti's blog for some more information.
Comparing a Monte Carlo tree search and a genetic algorithm for conformational search

I've been playing around with this Monte Carlo tree search (MCTS) code (if
you need a short intro to MCTS click here). I want to learn how to use MCTS
to...
1 week ago
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