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Energy and charge-transfer dynamics using projected modes

J. Chem. Phys. 131, 034104 (2009); doi:10.1063/1.3174447

Published 16 July 2009

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Andrey Pereverzev,1 Eric R. Bittner,1 and Irene Burghardt2
1Department of Chemistry and Texas Center for Superconductivity, University of Houston, Houston, Texas 77204, USA
2Département de Chimie, Ecole Normale Supérieure, 24 rue Lhomond, F-75231 Paris Cedex 05, France
For electron-phonon Hamiltonians with the couplings linear in the phonon operators, we construct a class of unitary transformations that separate the normal modes into two groups. The modes in the first group interact with the electronic degrees of freedom directly. The modes in the second group interact directly only with the modes in the first group but not with the electronic system. These transformations can be carried out independently for different types of phonon modes, e.g., high- versus low-frequency phonon bands. This construction generalizes recently introduced transformations for systems exhibiting a conical intersection topology. The separation of the normal modes into several groups allows one to develop new approximation schemes. We apply one of such schemes to study electronic relaxation at a semiconducting polymer interface. ©2009 American Institute of Physics
History: Received 21 December 2008; accepted 11 June 2009; published 16 July 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/034104/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.38.-k
    Polarons and electron-phonon interactions
  • 71.35.Gg
    Exciton-mediated interactions
  • 71.20.Rv
    Electronic structure of polymers and organic compounds
  • 73.20.Mf
    Collective excitations (surface/interface states)
  • 73.40.Lq
    Electrical properties of other semiconductor-to-semiconductor contacts, p-n junctions, and heterojunctions
  • YEAR: 2009

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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