Excitation energies through Becke’s exciton model within a Cartesian-grid KS DFT
Sign Up to like & getrecommendations! Published in 2021 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-02699-5
Abstract: Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for the computation of single-particle excitation energies, in particular, the lower bound excited singlet states,… read more here.
Keywords: becke exciton; exciton model; excitation; within cartesian ... See more keywords
An Ab Initio Exciton Model Including Charge-Transfer Excited States.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00171
Abstract: The Frenkel exciton model is a useful tool for theoretical studies of multichromophore systems. We recently showed that the exciton model could be used to coarse-grain electronic structure in multichromophoric systems, focusing on singly excited… read more here.
Keywords: excited states; model; exciton model; charge transfer ... See more keywords