Analog of Rabi oscillations in resonant electron-ion systems

Lorenzo Stella*, Rafael P. Miranda, Andrew P. Horsfield, Andrew J. Fisher

*Corresponding author for this work

Research output: Contribution to journalArticle

6 Citations (Scopus)

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]

Original languageEnglish
Article number194105
Pages (from-to)1-13
Number of pages13
JournalJournal of Chemical Physics
Volume134
Issue number19
DOIs
Publication statusPublished - 21 May 2011

Keywords

  • PHOTOSYNTHESIS
  • MECHANICS
  • ENERGY
  • EHRENFEST
  • EXCITED-STATE DYNAMICS
  • CLASSICAL DYNAMICS
  • ORGANIC SEMICONDUCTORS
  • CONJUGATED POLYMERS
  • DENSITY MATRIX
  • QUANTUM MOLECULAR-DYNAMICS

Cite this

Stella, L., Miranda, R. P., Horsfield, A. P., & Fisher, A. J. (2011). Analog of Rabi oscillations in resonant electron-ion systems. Journal of Chemical Physics, 134(19), 1-13. [194105]. https://doi.org/10.1063/1.3589165