Design and performance characterization of electronic structure calculations on massively parallel supercomputers: a case study of GPAW on the Blue Gene/P architecture.
Nichols A. RomeroC. GlinsvadA. H. LarsenJussi EnkovaaraSameer ShendeVitali A. MorozovJens J. MortensenPublished in: Concurr. Comput. Pract. Exp. (2015)