Journal Article

FZJ-2016-07654

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Complexity analysis of simulations with analytic bond-order potentials

Teijeiro, C. (Corresponding author) ; Hammerschmidt, T. ; Seiser, B. ; Drautz, R. ; Sutmann, G.FZJ*

2016
IOP Publ. Bristol

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Please use a persistent id in citations: doi:10.1088/0965-0393/24/2/025008

Abstract: 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.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)

Appears in the scientific report 2016

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Database coverage:
Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; National-Konsortium ; Nationallizenz ; No Authors Fulltext ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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