Staying true to the topic of cheap nonadiabatic dynamics simulations, here is another paper by us: Surface hopping within an exciton picture - An electrostatic embedding scheme that just appeared in JCTC. The idea in this case was to speed up the efficiency of photodynamics simulations by doing computations on individual chromophores and combining the results through a Frenkel exciton model.
Boosting Molecular Dynamics with Socket-Based Communication
-
MD simulations can be 10x faster by replacing files with socket
communication. In brief: Our latest publication in the Journal of Physical
Chemistry Letter...
2 weeks ago
No comments:
Post a Comment