An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature
D. J. Diestler, Z. B. Wu and X. C. Zeng
Journal of Chemical Physics, 121, 9279–9282 (2004).


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.