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

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A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe the conformational properties of diphenylethyne (DPE), methylated-DPE and poly para phenylene ethynylene (PPE). DFT calculations were employed to improve and develop force field parameters for MM/MD simulations. Many-body Green's function theory within the GW approximation and the Bethe–Salpeter (GW-BSE) equation were utilized to describe the excited states of the systems. The reliability of the excitation energies based on the MM/MD conformations was examined and compared to the excitation energies from DFT conformations. The results show an overall agreement between the optical excitations based on MM/MD conformations and DFT conformations. This allows for the calculation of excitation energies based on MM/MD conformations.
Originele taal-2Engels
Pagina's (van-tot)30297-30304
Aantal pagina's8
TijdschriftPhysical Chemistry Chemical Physics
Volume18
Nummer van het tijdschrift44
DOI's
StatusGepubliceerd - 2016

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