L. Colombo et W. Sawyer, A PARALLEL IMPLEMENTATION OF LIGHT-BINDING MOLECULAR-DYNAMICS, Materials science & engineering. B, Solid-state materials for advanced technology, 37(1-3), 1996, pp. 228-231
We introduce an efficient and scalable parallel implementation of tigh
t-binding molecular dynamics which employs reordering of the atoms. Th
is implementation also exploits the sparse character of the Hamiltonia
n matrix. Reordering allows our algorithm to scale well on parallel ma
chines since it assures data locality. A sparse storage format and a s
tabilized parallel Lanczos eigensolver allow consideration of large pr
oblem sizes relevant to materials science. We present a showcase appli
cation to a 1000-atom silicon sample.