Recent Publications

Lorenzo Stella

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  1. Title: Correlated electron-ion dynamics in metallic systems

    Author(s): Horsfield A.P., Finnis M., Foulkes M., LePage J., Mason D., Race C., Sutton A.P., Bowler D.R., Fisher A.J., Miranda R., Stella L., Stoneham A.M., Dundas D., McEniry E., Todorov T.N., Sanchez C.G.,

    Computational Materials Science, 44, No. 1, pp. 16-20 (November 2008)

    doi: 10.1016/j.commatsci.2008.01.055
    Abstract



    In this paper we briefly discuss the problem of simulating non-adiabatic processes in systems that are usefully modelled using molecular dynamics. In particular we address the problems associated with metals, and describe two methods that can be applied: the Ehrenfest approximation and correlated electron-ion dynamics (CEID). The Ehrenfest approximation is used to successfully describe the friction force experienced by an energetic particle passing through a crystal, but is unable to describe the heating of a wire by an electric current. CEID restores the proper heating. (C) 2008 Elsevier B.V. All rights reserved.