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dc.contributor.authorKristkova, Anezka
dc.contributor.authorKomorovsky, Stanislav
dc.contributor.authorRepisky, Michal
dc.contributor.authorMalkin, Vladimir G.
dc.contributor.authorMalkina, Olga L.
dc.date.accessioned2016-03-08T14:39:59Z
dc.date.available2016-03-08T14:39:59Z
dc.date.issued2015-03-16
dc.description.abstractIn this work, we report on the development and implementation of a new scheme for efficient calculation of indirect nuclear spin-spin couplings in the framework of four-component matrix Dirac-Kohn-Sham approach termed matrix Dirac-Kohn-Sham restricted magnetic balance resolution of identity for J and K, which takes advantage of the previous restricted magnetic balance formalism and the density fitting approach for the rapid evaluation of density functional theory exchange-correlation response kernels. The new approach is aimed to speedup the bottleneck in the solution of the coupled perturbed equations: evaluation of the matrix elements of the kernel of the exchange-correlation potential. The performance of the new scheme has been tested on a representative set of indirect nuclear spin-spin couplings. The obtained results have been compared with the corresponding results of the reference method with traditional evaluation of the exchange-correlation kernel, i.e., without employing the fitted electron densities. Overall good agreement between both methods was observed, though the new approach tends to give values by about 4%-5% higher than the reference method. On the average, the solution of the coupled perturbed equations with the new scheme is about 8.5 times faster compared to the reference method.en_US
dc.descriptionCopyright 2015 AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Journal of Chemical Physics 2015, 142 and may be found at <a href=http://dx.doi.org/10.1063/1.4913639>http://dx.doi.org/10.1063/1.4913639</a>en_US
dc.identifier.citationJournal of Chemical Physics 2015, 142en_US
dc.identifier.cristinIDFRIDAID 1310878
dc.identifier.doi10.1063/1.4913639
dc.identifier.issn1089-7690
dc.identifier.urihttps://hdl.handle.net/10037/8781
dc.identifier.urnURN:NBN:no-uit_munin_8323
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_US
dc.relation.projectIDNorges forskningsråd: 179568en_US
dc.relation.projectIDNorges forskningsråd: 214095en_US
dc.relation.projectIDEU: 279619en_US
dc.relation.projectIDNotur/NorStore: nn4654ken_US
dc.rights.accessRightsopenAccess
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.titleRelativistic four-component calculations of indirect nuclear spin-spin couplings with efficient evaluation of the exchange-correlation response kernelen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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