Massively Parallel Density Functional Theory Calculations of Large Transition Metal Clusters
In: Recent Progress in Computational Sciences and Engineering / Simos, Theodore; Maroulis, George (Hrsg.)
Lecture Series on Computer and Computational Sciences, Vol. 7A, Leiden: Brill Academic Publishers (2006), S. 173-176
Buchaufsatz / Kapitel / Fach: Physik
We report on ab initio density functional theory (DFT) calculations of structural properties of large elementary transition metal clusters with up to 561 atoms, corresponding to a diameter of about 2.5 nm, which is a relevant size for practical applications. The calculations were carried out on an IBM Blue Gene/L supercomputer, showing that reasonable scaling up to 1024 processors and beyond can be achieved with modern pseudopotential plane wave codes.