Surface hopping modeling of charge and energy transfer in complex environments

04 January 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


A complex environment is any atomic or molecular system changing a chromophore's nonadiabatic dynamics compared to the isolated molecule. The action of the environment on the chromophore occurs by changing the potential energy landscape and triggering new energy and charge flows unavailable in the vacuum. Surface hopping is a mixed quantum-classical approach whose extreme flexibility has made it the primary platform for implementing novel methodologies to investigate the nonadiabatic dynamics of a chromophore in complex environments. This Perspective paper surveys the latest developments in the field, focusing on charge and energy transfer processes.


Surface Hopping
charge transfer
energy transfer
proton transfer
complex environments

Supplementary weblinks


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