Multimillion Atom Molecular Dynamics Simulations of Nanostructures on Parallel Computers

Scalable space–time multiresolution algorithms implemented on massively parallel computers enable large-scale molecular dynamics (MD) simulations involving up to a billion atoms. Multimillion atom MD simulations are performed to study critical issues in the area of structural and dynamical correlations in nanostructures. Our simulation research is focused on a few semiconductor, ceramic, and metallic nanostructures. These nanostructures systems include: nanometer-scale stress patterns in silicon/silicon nitride nanopixels; self-limiting growth and critical lateral sizes in gallium arsenide/indium arsenide nanomesas; structural transformation in colloidal semiconductor nanocrystals; nanoindentation of crystalline and amorphous silicon nitride films; and dynamics of oxidation of metallic aluminum nanoparticles.