Papers Published

  1. Curtarolo, Stefano and Ceder, Gerbrand, Dynamics of an inhomogeneously coarse grained multiscale system, Physical Review Letters, vol. 88 no. 25 I (2002), pp. 255504 - 1 [PhysRevLett.88.255504] .
    (last updated on 2007/04/06)

    Abstract:
    The dynamics of an inhomogeneously coarse grained multiscale system was studied. Renormalization group theory was used to create local potential models between nodes, within the approximation of local thermodynamical equilibrium. The thermal and mechanical properties were calculated assuming that these potentials gave an average description of node dynamics. The generalization of this method formed the basis of a multiscale molecular dynamics method with time and spatial coarse graining.

    Keywords:
    Grain size and shape;Nanostructured materials;Thermal conductivity;Electron energy levels;Grain boundaries;Continuum mechanics;Degrees of freedom (mechanics);Elastic moduli;Monte Carlo methods;Computer simulation;