Recent advances in large-scale atomistic materials simulations

There has been a great leap forward in large scale molecular dynamics simulations due to both the growing availability of massively parallel supercomputers and the algorithmic work on parallel neighbor-list and cell-based MD codes. Simulations involving tens or hundreds of millions of atoms have gone from being a computational curiosity to being a routine scientific tool used to study diverse phenomena; everything from the propagation of cracks and shock waves through various materials to the surprisingly complex processes that occur when a pair of extended dislocations intersect. We convey some of the more exciting developments that have greatly helped our own research efforts, addressing the structural properties of metals by large-scale MD simulations (http://bifrost.lanl.gov/MD/MD.html) and that can be applied to many other subfields of scientific computation