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.
COLUMBUS: Quantum Chemistry Without Constraints
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From radicals to Rydberg states: COLUMBUS is a veteran code that still does
what others can’t. In brief: If you’ve ever tried to model an excited
molecule ...
1 day ago
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