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An analysis of the effect of ghost force oscillation on quasicontinuum error

Matthew DobsonMitchell Luskin — 2009

ESAIM: Mathematical Modelling and Numerical Analysis

The atomistic to continuum interface for quasicontinuum energies exhibits nonzero forces under uniform strain that have been called ghost forces. In this paper, we prove for a linearization of a one-dimensional quasicontinuum energy around a uniform strain that the effect of the ghost forces on the displacement nearly cancels and has a small effect on the error away from the interface. We give optimal order error estimates that show that the quasicontinuum displacement converges to the atomistic...

Analysis of a force-based quasicontinuum approximation

Matthew DobsonMitchell Luskin — 2008

ESAIM: Mathematical Modelling and Numerical Analysis

We analyze a force-based quasicontinuum approximation to a one-dimensional system of atoms that interact by a classical atomistic potential. This force-based quasicontinuum approximation can be derived as the modification of an energy-based quasicontinuum approximation by the addition of nonconservative forces to correct nonphysical “ghost” forces that occur in the atomistic to continuum interface during constant strain. The algorithmic simplicity and consistency with the purely atomistic model at...

Derivation of Langevin dynamics in a nonzero background flow field

Matthew DobsonFrédéric LegollTony LelièvreGabriel Stoltz — 2013

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

We propose a derivation of a nonequilibrium Langevin dynamics for a large particle immersed in a background flow field. A single large particle is placed in an ideal gas heat bath composed of point particles that are distributed consistently with the background flow field and that interact with the large particle through elastic collisions. In the limit of small bath atom mass, the large particle dynamics converges in law to a stochastic dynamics. This derivation follows the ideas of [P. Calderoni,...

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