Electronic and Optical Excitations of Aminopyrimidine Molecules from Many-Body Perturbation Theory

A. Riefer, M. Rohrmüller, M. Landmann, S. Sanna, E. Rauls, U. Gerstmann and W. G. Schmidt ()
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A. Riefer: Universität Paderborn, Lehrstuhl für Theoretische Physik
M. Rohrmüller: Universität Paderborn, Lehrstuhl für Theoretische Physik
M. Landmann: Universität Paderborn, Lehrstuhl für Theoretische Physik
S. Sanna: Universität Paderborn, Lehrstuhl für Theoretische Physik
E. Rauls: Universität Paderborn, Lehrstuhl für Theoretische Physik
U. Gerstmann: Universität Paderborn, Lehrstuhl für Theoretische Physik
W. G. Schmidt: Universität Paderborn, Lehrstuhl für Theoretische Physik

A chapter in High Performance Computing in Science and Engineering ‘12, 2013, pp 17-28 from Springer

Abstract: Abstract Calculations based on (occupation constrained) density functional theory using local as well as hybrid functionals to describe the electron-electron exchange and correlation are combined with many-body perturbation theory in order to determine the electronic and optical excitation properties of 5-(pentafluorophenyl)pyrimidin-2-amine, 5-(4-methoxy-2,3,5,6-tetrafluorophenyl)pyrimidin-2-amine, and 5-(4-(dimethylamino)-2,3,5,6-tetrafluorophenyl)pyrimidin-2-amine. Large quasiparticle shifts and exciton binding energies of about 4 eV are found. They cancel each other partially and thus allow for a meaningful description of the molecular optical response within the independent-particle approximation. We find a surprisingly strong influence of local-field effects as well as resonant-nonresonant coupling terms in the electron-hole Hamiltonian on the optical properties.

Keywords: High Occupied Molecular Orbital; Lower Unoccupied Molecular Orbital; Dielectric Function; Exciton Binding Energy; Vertical Excitation Energy (search for similar items in EconPapers)
Date: 2013
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-33374-3_3

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DOI: 10.1007/978-3-642-33374-3_3

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