Conservative adaptive-precision interatomic potentials

Abstract

Adaptive precision molecular dynamics simulations have developed along energy- and force-coupling approaches, which allow for a continuous transition between different particle descriptions or interaction potentials. Most approaches consider different (fixed) spatial regions, which control the transition between the descriptions and consequently avoid a consistent momentum-conserving Hamiltonian description. We present here a new approach to fully integrate the coupling into a Hamiltonian, therefore allowing for a conservative description, which, by design, guarantees both energy and momentum conservation. By coupling a fast EAM potential to a highly accurate ACE potential, we verify numerically the conservation properties and show that one can achieve - dependent on both the potential and the atomistic system - a speedup of one or two orders of magnitude compared to a pure ACE simulation.