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Recent advances in large-scale atomistic materials simulations

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2 Author(s)
T. C. Germann ; Condensed Matter & Stat. Phys. Group, Los Alamos Nat. Lab., NM, USA ; P. S. Lomdahl

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 ( and that can be applied to many other subfields of scientific computation

Published in:

Computing in Science & Engineering  (Volume:1 ,  Issue: 2 )