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Issue 44, 2016
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Getting excited: challenges in quantum-classical studies of excitons in polymeric systems

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Abstract

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.

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

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Publication details

The article was received on 02 May 2016, accepted on 18 Jul 2016 and first published on 18 Jul 2016


Article type: Paper
DOI: 10.1039/C6CP02944B
Citation: Phys. Chem. Chem. Phys., 2016,18, 30297-30304
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    Getting excited: challenges in quantum-classical studies of excitons in polymeric systems

    B. Bagheri, B. Baumeier and M. Karttunen, Phys. Chem. Chem. Phys., 2016, 18, 30297
    DOI: 10.1039/C6CP02944B

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