An improved model of interatomic forces for large simulations of metals containing excited electrons

C. P. Race, D. R. Mason, A. P. Sutton

Research output: Contribution to journalArticlepeer-review

Abstract

We derive a form for the non-conservative damping forces on metal ions due to their interactions with electrons, and present the result in the secondmoment tight-binding approximation suitable for direct and efficient inclusion in a large-scale molecular dynamics simulation. We demonstrate that this form accurately captures the direction, velocity, temperature and local atomic environment dependence of the non-adiabatic force in quantum mechanical simulations in which electronic stopping is accurately calculated. No previous empirical damping force is able to reproduce this rich behaviour. © IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.
Original languageEnglish
Article number093049
JournalNew Journal of Physics
Volume12
DOIs
Publication statusPublished - 29 Sept 2010

Research Beacons, Institutes and Platforms

  • Dalton Nuclear Institute

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