English

Coarse-graining molecular dynamics models using an extended Galerkin projection

Numerical Analysis 2012-10-17 v1

Abstract

We present a new framework for coarse-graining molecular dynamics models for crystalline solids. The reduction method is based on a Galerkin projection to a subspace, whose dimension is much smaller than that of the full atomistic model. The subspace is expanded by adding more coarse-grain variables near the interface between lattice defects and the surrounding regions. This effectively minimizes reflection of phonons at the interface. In this approach, there is no need to pre-compute the memory function in the generalized Langevin equations, a typical model of interface conditions. Moreover, the variational formulation preserves the stability of mechanical equilibria.

Keywords

Cite

@article{arxiv.1210.4153,
  title  = {Coarse-graining molecular dynamics models using an extended Galerkin projection},
  author = {Xiantao Li},
  journal= {arXiv preprint arXiv:1210.4153},
  year   = {2012}
}
R2 v1 2026-06-21T22:22:07.654Z