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Computationally efficient implementation of hybrid functionals in SIESTA

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Hakala, Mikko H.
dc.contributor.author Foster, Adam S.
dc.date.accessioned 2013-08-08T09:00:09Z
dc.date.available 2013-08-08T09:00:09Z
dc.date.issued 2013
dc.identifier.isbn 978-952-60-5268-7 (electronic)
dc.identifier.issn 1799-490X (electronic)
dc.identifier.issn 1799-4896 (printed)
dc.identifier.issn 1799-4896 (ISSN-L)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/10785
dc.description.abstract In this work we have implemented hybrid functionals into the SIESTA code, with the main goal to implement a fast general solver within the SIESTA framework that performs efficiently and scales linearly with increasing system size. We describe the implementation of the solver and apply it to study the properties of five insulating materials; NaCl, CaF2, CeO2, TiO2 and HfO2. We show that a systematic improvement in the basic description of the properties of these materials over standard Density Functional approaches can be obtained at a reasonable additional computational cost. en
dc.format.extent 22
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher Aalto University en
dc.publisher Aalto-yliopisto fi
dc.relation.ispartofseries Aalto University publication series SCIENCE + TECHNOLOGY en
dc.relation.ispartofseries 19/2013
dc.subject.other Physics en
dc.title Computationally efficient implementation of hybrid functionals in SIESTA en
dc.type D4 Julkaistu kehittämis- tai tutkimusraportti tai -selvitys fi
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword density-functional theory en
dc.subject.keyword exchange en
dc.subject.keyword hybrid functionals
dc.subject.keyword SIESTA code
dc.identifier.urn URN:ISBN:978-952-60-5268-7
dc.type.dcmitype text en
dc.contributor.lab COMP/SIN en

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