Congratulations to our PhD student Edoardo Cignoni for his publication entitled "A fast method for electronic couplings in embedded multichromophoric systems". Electronic couplings are key to understanding exciton delocalization and transport in natural and artificial light harvesting processes. The authors develop a method to compute couplings in multichromophoric aggregates embedded in complex environments without running expensive quantum chemical calculations. They use a transition charge approximation to represent the quantum mechanical transition densities of the chromophores and an atomistic and polarizable classical model to describe the environment atoms.
The framework is extended to estimate transition charges directly from the chromophore geometry, i.e., bypassing completely the quantum mechanical calculations using a regression approach. The method allows to rapidly compute accurate couplings for a large number of geometries along molecular dynamics trajectories.
The work is available at the following link: https://iopscience.iop.org/article/10.1088/1361-648X/ac6f3c/pdf