dc.date.accessioned | 2019-12-04T19:36:13Z | |
dc.date.available | 2019-12-04T19:36:13Z | |
dc.date.created | 2018-08-11T07:12:42Z | |
dc.date.issued | 2018 | |
dc.identifier.citation | Rebolini, Elisa Baardsen, Gustav Hansen, Audun Skau Leikanger, Karl Roald Pedersen, Thomas Bondo . Divide-Expand-Consolidate Second-Order Møller-Plesset Theory with Periodic Boundary Conditions. Journal of Chemical Theory and Computation. 2018, 14(5), 2427-2438 | |
dc.identifier.uri | http://hdl.handle.net/10852/71175 | |
dc.description.abstract | We present a generalization of the divide–expand–consolidate (DEC) framework for local coupled-cluster calculations to periodic systems and test it at the second-order Møller–Plesset (MP2) level of theory. For simple model systems with periodicity in one, two, and three dimensions, comparisons with extrapolated molecular calculations and the local MP2 implementation in the Cryscor program show that the correlation energy errors of the extended DEC (X-DEC) algorithm can be controlled through a single parameter, the fragment optimization threshold. Two computational bottlenecks are identified: the size of the virtual orbital spaces and the number of pair fragments required to achieve a given accuracy of the correlation energy. For the latter, we propose an affordable algorithm based on cubic splines interpolation of a limited number of pair-fragment interaction energies to determine a pair cutoff distance in accordance with the specified fragment optimization threshold. | |
dc.language | EN | |
dc.publisher | American Chemical Society (ACS) | |
dc.title | Divide-Expand-Consolidate Second-Order Møller-Plesset Theory with Periodic Boundary Conditions | |
dc.type | Journal article | |
dc.creator.author | Rebolini, Elisa | |
dc.creator.author | Baardsen, Gustav | |
dc.creator.author | Hansen, Audun Skau | |
dc.creator.author | Leikanger, Karl Roald | |
dc.creator.author | Pedersen, Thomas Bondo | |
cristin.unitcode | 185,15,12,0 | |
cristin.unitname | Kjemisk institutt | |
cristin.ispublished | true | |
cristin.fulltext | postprint | |
cristin.qualitycode | 1 | |
dc.identifier.cristin | 1601214 | |
dc.identifier.bibliographiccitation | info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Chemical Theory and Computation&rft.volume=14&rft.spage=2427&rft.date=2018 | |
dc.identifier.jtitle | Journal of Chemical Theory and Computation | |
dc.identifier.volume | 14 | |
dc.identifier.issue | 5 | |
dc.identifier.startpage | 2427 | |
dc.identifier.endpage | 2438 | |
dc.identifier.doi | https://doi.org/10.1021/acs.jctc.8b00021 | |
dc.identifier.urn | URN:NBN:no-74287 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 1549-9618 | |
dc.identifier.fulltext | Fulltext https://www.duo.uio.no/bitstream/handle/10852/71175/2/DEC-MP2.pdf | |
dc.type.version | AcceptedVersion | |
dc.relation.project | NOTUR/NORSTORE/NN4654K | |
dc.relation.project | NFR/240698 | |
dc.relation.project | NFR/262695 | |