Ramkumar V. Vadali and Yan Shi and Sameer Kumar and  L. V. Kale and 
Mark E. Tuckerman and Glenn J. Martyna, "Scalable fine-grained parallelization 
of plane-wave-based ab initio molecular dynamics for large supercomputers",
Journal of Comptational Chemistry, publ: Wiley Periodicals Inc, October 2004.
vol. 25, pp 2006-2022.