Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 46: Poster Session IV
CPP 46.51: Poster
Mittwoch, 14. März 2018, 11:00–13:00, Poster A
Calculation of electron-phonon coupling constants in π-conjugated molecules from first principles — •Irina Petreska1,2 and Gertrud Zwicknagl2 — 1Faculty of Natural Sciences and Mathematics, Ss. Cyril and Methodius University in Skopje, 1000 Skopje, Republic of Macedonia — 2Institut für Mathematische Physik, Technische Universität Braunschweig, 38106 Braunschweig, Germany
Electron-phonon coupling constants for a class of π-conjugated molecules will be calculated using excited states and vibrational spectra obtained from first principles. Electronic excitations will be evaluated in the frame of configuration interaction (CI) picture, as well as the time-dependent density functional theory (TD-DFT). Hamiltonian matrix involving electronic and vibronic energies obtained from CI and TD-DFT calculations will be then composed, which will enable evaluation of the electron-phonon coupling constants. The obtained results could be further used to parametrize the extended Hubbard-like Hamiltonians in order to treat the inelastic transport regime in π-conjugated molecules.