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. Martyna
Published in: IBM J. Res. Dev. (2008)