2024/06/11 by Mauricio Rodríguez‐Mayorga, Xavier Blase, Rodríguez-Mayorga, Mauricio +5 · 1 citation
Neuroscience · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Photoreceptor and optogenetics research
paper · pdf · doi:10.48550/arxiv.2406.07143
openalex publication_date 2024/06/11 · openalex created_date 2024/06/13 · openalex updated_date 2026/07/28
We present an original multi-state projective diabatization scheme based on the Green's function formalism that allows the systematic mapping of many-body ab initio calculations onto effective excitonic models. This method inherits the ability of the Bethe-Salpeter equation to describe Frenkel molecular excitons and intermolecular charge-transfer states equally well, as well as the possibility for an effective description of environmental effects in a QM/MM framework. The latter is found to be a crucial element in order to obtain accurate model parameters for condensed phases and to ensure their transferability to excitonic models for extended systems. The method is presented through a series of examples illustrating its quality, robustness, and internal consistency.