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dc.contributor.authorKristensen, Kasper
dc.contributor.authorKjærgaard, Thomas
dc.contributor.authorHøyvik, Ida-Marie
dc.contributor.authorEttenhuber, Patrick
dc.contributor.authorJørgensen, Poul
dc.contributor.authorJansík, Branislav
dc.contributor.authorReine, Simen
dc.contributor.authorJakowski, Jacek
dc.date.accessioned2013-09-24T08:31:37Z
dc.date.available2013-09-24T08:31:37Z
dc.date.issued2013
dc.identifier.citationMolecular Physics. 2013, vol. 111, issue 9-11, p. 1196-1210.cs
dc.identifier.issn0026-8976
dc.identifier.issn1362-3028
dc.identifier.urihttp://hdl.handle.net/10084/100683
dc.description.abstractFor large molecular systems conventional implementations of second order Møller–Plesset (MP2) theory encounter a scaling wall, both memory- and time-wise. We describe how this scaling wall can be removed. We present a massively parallel algorithm for calculating MP2 energies and densities using the divide–expand–consolidate scheme where a calculation on a large system is divided into many small fragment calculations employing local orbital spaces. The resulting algorithm is linear-scaling with system size, exhibits near perfect parallel scalability, removes memory bottlenecks and does not involve any I/O. The algorithm employs three levels of parallelisation combined via a dynamic job distribution scheme. Results on two molecular systems containing 528 and 1056 atoms (4278 and 8556 basis functions) using 47,120 and 94,240 cores are presented. The results demonstrate the scalability of the algorithm both with respect to the number of cores and with respect to system size. The presented algorithm is thus highly suited for large super computer architectures and allows MP2 calculations on large molecular systems to be carried out within a few hours – for example, the correlated calculation on the molecular system containing 1056 atoms took 2.37 hours using 94240 cores.cs
dc.language.isoencs
dc.publisherTaylor & Franciscs
dc.relation.ispartofseriesMolecular Physicscs
dc.relation.urihttp://dx.doi.org/10.1080/00268976.2013.783941cs
dc.subjectmassively parallelcs
dc.subjectDECcs
dc.subjectlinear scalingcs
dc.subjectMP2cs
dc.subjectlarge moleculescs
dc.titleThe divide–expand–consolidate MP2 scheme goes massively parallelcs
dc.typearticlecs
dc.identifier.doi10.1080/00268976.2013.783941
dc.type.statusPeer-reviewedcs
dc.description.sourceWeb of Sciencecs
dc.description.volume111cs
dc.description.issue9-11cs
dc.description.lastpage1210cs
dc.description.firstpage1196cs
dc.identifier.wos000323409600015


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