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Electronic excitations in dilute solutions of poly para phenylene ethynylene(poly-PPE) are studied using a QM/MM approach combining many-body Green'sfunctions theory within the $GW$ approximation and the Bethe-Salpeter equationwith polarizable force field models. Oligomers up to a length of 7.5\,nm (10repeat units) functionalized with nonyl side chains are solvated in toluene andwater, respectively. After equilibration using atomistic molecular dynamics(MD), the system is partitioned into a quantum region (backbone) embedded intoa classical (side chains and solvent) environment. Optical absorptionproperties are calculated solving the coupled QM/MM system self-consistentlyand special attention is paid to the effects of solvents. The model allows todifferentiate the influence of oligomer conformation induced by the solvationfrom electronic effects related to local electric fields and polarization. Itis found that the electronic environment contributions are negligible comparedto the conformational dynamics of the conjugated PPE. An analysis of theelectron-hole wave function reveals a sensitivity of energy and localizationcharacteristics of the excited states to bends in the global conformation ofthe oligomer rather than to the relative of phenyl rings along the backbone.

Solvent effects on optical excitations of poly para phenylene ethynylene studied by QM/MM simulations based on Many-Body Green's Functions Theory