Published Research - Department of Chemistry

 

Date of this Version

November 2004

Comments

Published by American Institute of Physics. J. Chem. Physics VOLUME 121, NUMBER 19, 15 NOVEMBER 2004. ©2004 American Institute of Physics. Permission to use. http://jcp.aip.org/.

Abstract

Covering the solid lattice with a finite-element mesh produces a coarse-grained system of mesh nodes as pseudoatoms interacting through an effective potential energy that depends implicitly on the thermodynamic state. Use of the pseudoatomic Hamiltonian in a Monte Carlo simulation of the two-dimensional Lennard-Jones crystal yields equilibrium thermomechanical properties (e.g., isotropic stress) in excellent agreement with “exact” fully atomistic results.

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