Re. Rudd et Jq. Broughton, COARSE-GRAINED MOLECULAR-DYNAMICS AND THE ATOMIC LIMIT OF FINITE-ELEMENTS, Physical review. B, Condensed matter, 58(10), 1998, pp. 5893-5896
We develop a technique for simulation of the mechanics of micron-scale
solid systems: coarse-grained molecular dynamics (CGMD). It captures
the important atomistic effects without the computational cost of conv
entional molecular dynamics (MD). The CGMD equations of motion are der
ived directly from finite temperature MD through a statistical coarse
graining procedure. so they agree with MD as the mesh size is reduced
to the atomic scale. This allows a seamless coupling of length scales.
The use of efficient CGMD in peripheral regions extends atomistic sim
ulation to much larger systems than amenable to MD alone.