UCL  IRIS
Institutional Research Information Service
UCL Logo
Please report any queries concerning the funding data shown on the profile page to:

http://www.ucl.ac.uk/finance/secure/research/post_award
Please report any queries concerning the student data shown on the profile page to:

Email: portico-services@ucl.ac.uk

Help Desk: http://www.ucl.ac.uk/ras/portico/helpdesk
Publication Detail
Modelling non-adiabatic processes using correlated electron-ion dynamics
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    McEniry EJ, Wang Y, Dundas D, Todorov TN, Stella L, Miranda RP, Fisher AJ, Horsfield AP, Race CP, Mason DR, Foulkes WMC, Sutton AP
  • Publisher:
    SPRINGER
  • Publication date:
    10/2010
  • Pagination:
    305, 329
  • Journal:
    EUR PHYS J B
  • Volume:
    77
  • Issue:
    3
  • Print ISSN:
    1434-6028
  • Language:
    EN
  • Keywords:
    MOLECULAR-DYNAMICS, DISPLACEMENT CASCADES, INELASTIC COLLISIONS, SEMICLASSICAL THEORY, CONJUGATED POLYMERS, PHONON INTERACTION, POLYACETYLENE, ENERGY, PHOTOEXCITATION, FORMULATION
  • Addresses:
    McEniry, EJ
    Ruhr Univ Bochum
    Interdisciplinary Ctr Adv Mat Simulat
    D-44801
    Bochum
    Germany

    Univ Pais Vasco
    ETSF Sci Dev Ctr,Dpto Fis Mat
    Ctr Fis Mat CSIC UPV
    EHU MPC
    San Sebastian
    20018
    Spain

    DIPC
    San Sebastian
    20018
    Spain

    London Ctr Nanotechnol
    London
    WC1H 0AH
    England
Abstract
Here we survey the theory and applications of a family of methods (correlated electron-ion dynamics, or CEID) that can be applied to a diverse range of problems involving the non-adiabatic exchange of energy between electrons and nuclei. The simplest method, which is a paradigm for the others, is Ehrenfest Dynamics. This is applied to radiation damage in metals and the evolution of excited states in conjugated polymers. It is unable to reproduce the correct heating of nuclei by current carrying electrons, so we introduce a moment expansion that allows us to restore the spontaneous emission of phonons. Because of the widespread use of Non-Equilibrium Green's Functions for computing electric currents in nanoscale systems, we present a comparison of this formalism with that of CEID with open boundaries. When there is strong coupling between electrons and nuclei, the moment expansion does not converge. We thus conclude with a reworking of the CEID formalism that converges systematically and in a stable manner.
Publication data is maintained in RPS. Visit https://rps.ucl.ac.uk
 More search options
UCL Authors
Dept of Physics & Astronomy
University College London - Gower Street - London - WC1E 6BT Tel:+44 (0)20 7679 2000

© UCL 1999–2011

Search by