000825181 001__ 825181
000825181 005__ 20210129225231.0
000825181 0247_ $$2doi$$a10.1088/0965-0393/24/2/025008
000825181 0247_ $$2ISSN$$a0965-0393
000825181 0247_ $$2ISSN$$a1361-651X
000825181 0247_ $$2WOS$$aWOS:000368861200008
000825181 037__ $$aFZJ-2016-07654
000825181 082__ $$a530
000825181 1001_ $$0P:(DE-HGF)0$$aTeijeiro, Carlos$$b0$$eCorresponding author
000825181 245__ $$aComplexity analysis of simulations with analytic bond-order potentials
000825181 260__ $$aBristol$$bIOP Publ.$$c2016
000825181 3367_ $$2DRIVER$$aarticle
000825181 3367_ $$2DataCite$$aOutput Types/Journal article
000825181 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1482136057_5862
000825181 3367_ $$2BibTeX$$aARTICLE
000825181 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000825181 3367_ $$00$$2EndNote$$aJournal Article
000825181 520__ $$aThe 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.
000825181 536__ $$0G:(DE-HGF)POF3-511$$a511 - Computational Science and Mathematical Methods (POF3-511)$$cPOF3-511$$fPOF III$$x0
000825181 588__ $$aDataset connected to CrossRef
000825181 7001_ $$0P:(DE-HGF)0$$aHammerschmidt, Thomas$$b1
000825181 7001_ $$0P:(DE-HGF)0$$aSeiser, Bernhard$$b2
000825181 7001_ $$0P:(DE-HGF)0$$aDrautz, Ralf$$b3
000825181 7001_ $$0P:(DE-Juel1)132274$$aSutmann, Godehard$$b4$$ufzj
000825181 773__ $$0PERI:(DE-600)2001737-6$$a10.1088/0965-0393/24/2/025008$$gVol. 24, no. 2, p. 025008 -$$n2$$p025008 -$$tModelling and simulation in materials science and engineering$$v24$$x1361-651X$$y2016
000825181 8564_ $$uhttps://juser.fz-juelich.de/record/825181/files/Teijeiro_2016_Modelling_Simul._Mater._Sci._Eng._24_025008.pdf$$yRestricted
000825181 8564_ $$uhttps://juser.fz-juelich.de/record/825181/files/Teijeiro_2016_Modelling_Simul._Mater._Sci._Eng._24_025008.pdf?subformat=pdfa$$xpdfa$$yRestricted
000825181 909CO $$ooai:juser.fz-juelich.de:825181$$pVDB
000825181 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)132274$$aForschungszentrum Jülich$$b4$$kFZJ
000825181 9131_ $$0G:(DE-HGF)POF3-511$$1G:(DE-HGF)POF3-510$$2G:(DE-HGF)POF3-500$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bKey Technologies$$lSupercomputing & Big Data$$vComputational Science and Mathematical Methods$$x0
000825181 9141_ $$y2016
000825181 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS
000825181 915__ $$0StatID:(DE-HGF)1160$$2StatID$$aDBCoverage$$bCurrent Contents - Engineering, Computing and Technology
000825181 915__ $$0StatID:(DE-HGF)0600$$2StatID$$aDBCoverage$$bEbsco Academic Search
000825181 915__ $$0StatID:(DE-HGF)0550$$2StatID$$aNo Authors Fulltext
000825181 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bMODEL SIMUL MATER SC : 2015
000825181 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection
000825181 915__ $$0StatID:(DE-HGF)0110$$2StatID$$aWoS$$bScience Citation Index
000825181 915__ $$0StatID:(DE-HGF)0111$$2StatID$$aWoS$$bScience Citation Index Expanded
000825181 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5
000825181 915__ $$0StatID:(DE-HGF)0030$$2StatID$$aPeer Review$$bASC
000825181 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences
000825181 915__ $$0StatID:(DE-HGF)0430$$2StatID$$aNational-Konsortium
000825181 915__ $$0StatID:(DE-HGF)0420$$2StatID$$aNationallizenz
000825181 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bThomson Reuters Master Journal List
000825181 9201_ $$0I:(DE-Juel1)JSC-20090406$$kJSC$$lJülich Supercomputing Center$$x0
000825181 980__ $$ajournal
000825181 980__ $$aVDB
000825181 980__ $$aUNRESTRICTED
000825181 980__ $$aI:(DE-Juel1)JSC-20090406