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 Sammelwerk2006Physik
Titel:
Massively Parallel Density Functional Theory Calculations of Large Transition Metal Clusters
Autor(in):
Gruner, Markus ErnstLSF; Rollmann, Georg; Hucht, AlfredLSF; Entel, PeterLSF
Erscheinungsjahr
2006
WWW URL
WWW URL
Erschienen in:
Titel:
Recent Progress in Computational Sciences and Engineering
Herausgeber(in):
Simos, Theodore; Maroulis, George
Auflage
Lecture Series on Computer and Computational Sciences, Vol. 7A
Erscheinungsort
Leiden
Verlag
Brill Academic Publishers
Erscheinungsjahr
2006
in:
S. 173 - 176
ISBN:

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.