It's about time for me to put up another post here. What I chose as a topic is to present little bit of the work that I have been doing over the last year. Of course it went a lot slower than we thought it would but at least we already understand what the problems are...
And I can already make movies that I think are pretty cool. What I am showing here is the charge transfer dynamics of the ethyleneformaldehydeethylene complex radical cation. This is of course a somewhat artificial system. But it is good for understanding the physics and the computational problems related to such processes.
The main point of interest is the nonadiabatic coupling between electronic and nuclear degrees of freedom. The BornOppenheimer approximation breaks down because electron tunneling between the ethylene molecules happens on the same time scale as the nuclear dynamics. This phenomenon is traditionally described by Marcus theory. Here we are applying semiclassical surface hopping dynamics, as provided by the NewtonX program package.
NewtonX Platform: New Software Developments for Surface Hopping and Nuclear Ensembles

J. Chem. Theory Comput. 2022, Just Accepted NewtonX is an opensource
computational platform to perform nonadiabatic molecular dynamics based on
surface h...
1 day ago
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