Sparsification of long range force networks for molecular dynamics simulations.

ABSTRACT: Atomic interactions in solid materials are described using network theory. The tools of network theory focus on understanding the properties of a system based upon the underlying interactions which govern their dynamics. While the full atomistic network is dense, we apply a spectral sparsification technique to construct a sparse interaction network model that reduces the computational complexity while preserving macroscopic conservation properties. This sparse network is compared to a reduced network created using a cut-off radius (threshold method) that is commonly used to speed-up computations while approximating interatomic forces. The approximations used to estimate the total forces on each atom are quantified to assess how local interatomic force errors propagate errors at the global

SUBMITTER: Woerner P 

PROVIDER: S-EPMC6461233 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature