Fine-grained parallelization of the Car - Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer.
Eric J. BohmAbhinav BhateleLaxmikant V. KaléMark E. TuckermanSameer KumarJohn A. GunnelsGlenn J. MartynaPublished in: IBM J. Res. Dev. (2008)