Gruner, Markus Ernst; Rollmann, Georg; Hucht, Alfred; Entel, Peter:
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 in Sammelwerk / Fach: Physik
Titel:
Massively Parallel Density Functional Theory Calculations of Large Transition Metal Clusters
Autor(in):
Gruner, Markus Ernst im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen; Rollmann, Georg; Hucht, Alfred im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen; Entel, Peter im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen
Erscheinungsjahr
2006
Erschienen 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
ISBN
WWW URL
WWW URL

Abstract:

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.