%0 Journal Article
%A Teijeiro, Carlos
%A Hammerschmidt, Thomas
%A Seiser, Bernhard
%A Drautz, Ralf
%A Sutmann, Godehard
%T Complexity analysis of simulations with analytic bond-order potentials
%J Modelling and simulation in materials science and engineering
%V 24
%N 2
%@ 1361-651X
%C Bristol
%I IOP Publ.
%M FZJ-2016-07654
%P 025008 -
%D 2016
%X The modeling of materials at the atomistic level with interatomic potentials requires a reliable descriptionof different bonding situations and relevant system properties. For this purpose, analytic bond-orderpotentials (BOPs) provide a systematic and robust approximation to tight binding calculations at reducedcomputational cost. This paper presents a formal analysis of the computational complexity of analytic BOPsimulations based on a detailed assessment of the computationally most intensive parts. Different algorithmsand implementations are presented and compared along with optimisations for efficient numerical processing.Systematic benchmarks show that a recent implementation of analytic BOPs reaches the theoreticalscaling limits with regard to the number of atoms and the number of moments.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000368861200008
%R 10.1088/0965-0393/24/2/025008
%U https://juser.fz-juelich.de/record/825181