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In simulations of metallic interfaces, a critical aspect of metallic behavioris missing from the some of the most widely used classical molecular dynamicsforce fields. We present a modification of the embedded atom method (EAM) whichallows for electronic polarization of the metal by treating the valence densityaround each atom as a fluctuating dynamical quantity. The densities arerepresented by a set of additional fluctuating variables (and their conjugatemomenta) which are propagated along with the nuclear coordinates. This``density readjusting EAM'' (DR-EAM) preserves nearly all of the usefulqualities of traditional EAM, including bulk elastic properties and surfaceenergies. However, it also allows valence electron density to migrate throughthe metal in response to external perturbations. We show that DR-EAM cansuccessfully model polarization in response to external charges, capturing theimage charge effect in atomistic simulations. DR-EAM also captures some of thebehavior of metals in the presence of uniform electric fields, predictingsurface charging and shielding internal to the metal. We further show that itpredicts charge transfer between the constituent atoms in alloys, leading tonovel predictions about unit cell geometries in layered L$1_0$ structures.

Polarizable Potentials For Metals: The Density Readjusting Embedded Atom Method (DR-EAM)