Multilevel Algorithms for Large-scope Molecular Dynamics Simulations of Nanostructures on Parallel Computers

Molecular Dynamics (MD) is a powerful tool for the atomistic understanding of longrangestress-mediated phenomena, phonon properties, and mechanical failure ofnanostructures. For realistic modeling of nanostructures, however, the scope ofsimulations must be extended to large system sizes, long simulated times, and complexrealism. We have developed new multilevel algorithms and physical models encompassingmultiple levels of abstraction: i) space-time multiresolution schemes; ii) adaptivecurvilinear-coordinate load balancing; iii) hierarchical dynamics via a rigid-body/implicit-integration/normal-mode approach; iv) variable-charge MD based on electronegativityequalization; and v) multilevel preconditioned conjugate gradient method.Fuzzy clustering is used to facilitate the seamless integration of the multiple levels ofabstraction