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Hierarchy of coarse-graining molecular dynamics models

Xiantao Li (Penn State University)

From Atomistics to Reality: Spanning Scales in Simulations and Experiments Symposium A

Wed 1:30 - 2:50

CIT 165

I will present a systematic approach to coarse-grain molecular dynamics models for solids. The coarse-grained models are derived by Galerkin projection to a sequence of Krylov subspaces. On the coarsest space, the model corresponds to a finite element discretization of the continuum elasto-dynamics model. On the other hand, the projection to the finest space yields the full molecular dynamics description. The models in between serve as a smooth transition between the two scales. Using this systematic approach, one can build a hierarchy of models with increasing accuracy, each of which is a well-posed model. At the top of the hierarchy is the continuum model, represented on a finite element mesh. Then, on the same mesh, we obtain higher order approximations of MD. In the limit, the full MD description is recovered.