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A combination of classical molecular dynamics (MM/MD) and quantum chemicalcalculations based on the density functional theory (DFT) was performed todescribe conformational properties of diphenylethyne (DPE), methylated-DPE andpoly para phenylene ethynylene (PPE). DFT calculations were employed to improveand develop force field parameters for MM/MD simulations. Many-body Green'sfunctions theory within the GW approximation and the Bethe-Salpeter equationwere utilized to describe excited states of the systems. Reliability of theexcitation energies based on the MM/MD conformations was examined and comparedto the excitation energies from DFT conformations. The results show an overallagreement between the optical excitations based on MM/MD conformations and DFTconformations. This allows for calculation of excitation energies based onMM/MD conformations.

Getting excited: Challenges in quantum-classical studies of excitons in polymeric systems