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

In: High Performance Computing in Science and Engineering ‘12

Author

Listed:
  • 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)

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.

Suggested Citation

  • A. Riefer & M. Rohrmüller & M. Landmann & S. Sanna & E. Rauls & U. Gerstmann & W. G. Schmidt, 2013. "Electronic and Optical Excitations of Aminopyrimidine Molecules from Many-Body Perturbation Theory," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering ‘12, edition 127, pages 17-28, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-33374-3_3
    DOI: 10.1007/978-3-642-33374-3_3
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