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

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

Sep 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010njph...12i3049r&link_type=abstract

New Journal of Physics, Volume 12, Issue 9, pp. 093049 (2010).

Physics

1

Scientific paper

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 second-moment 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.

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