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Publication Detail
Analog of Rabi oscillations in resonant electron-ion systems
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Stella L, Miranda RP, Horsfield AP, Fisher AJ
  • Publisher:
    AMER INST PHYSICS
  • Publication date:
    21/05/2011
  • Journal:
    J CHEM PHYS
  • Volume:
    134
  • Issue:
    19
  • Print ISSN:
    0021-9606
  • Language:
    EN
  • Keywords:
    QUANTUM MOLECULAR-DYNAMICS, EXCITED-STATE DYNAMICS, CONJUGATED POLYMERS, ORGANIC SEMICONDUCTORS, CLASSICAL DYNAMICS, DENSITY MATRIX, MECHANICS, EHRENFEST, ENERGY, PHOTOSYNTHESIS
  • Addresses:
    Stella, L
    Univ Pais Vasco
    Ctr Fis Mat
    CSIC UPV EHU MPC & DIPC
    Nanobio Spect Grp
    E-20018
    San Sebastian
    Spain

    London Ctr Nanotechnol
    London
    WC1H 0AH
    England
Abstract
Quantum coherence between electron and ion dynamics, observed in organic semiconductors by means of ultrafast spectroscopy, is the object of recent theoretical and computational studies. To simulate this kind of quantum coherent dynamics, we have introduced in a previous article [L. Stella, M. Meister, A. J. Fisher, and A. P. Horsfield, J. Chem. Phys. 127, 214104 (2007)] an improved computational scheme based on Correlated Electron-Ion Dynamics (CEID). In this article, we provide a generalization of that scheme to model several ionic degrees of freedom and many-body electronic states. To illustrate the capability of this extended CEID, we study a model system which displays the electron-ion analog of the Rabi oscillations. Finally, we discuss convergence and scaling properties of the extended CEID along with its applicability to more realistic problems. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3589165]
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