Different computational approaches often predict varying degrees of charge delocalisation. The commonly used mean-field method often exaggerates the degree to which charge is spread out, because of the self-interaction error inherent to DFT modeling. The surface-hopping method used in this study, however, does not suffer from such difficulties and treats transitions between charge states as distinct jumps between states.
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Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA
Tomáš Kubař and Marcus Elstner
DOI: 10.1039/C3CP44619K
