Space partitioning of exchange-correlation functionals with the projector augmented-wave method
| dc.contributor.author | Levämäki, H. | |
| dc.contributor.author | Kuisma, Mikael | |
| dc.contributor.author | Kokko, K. | |
| dc.date.accessioned | 2019-03-05T12:00:21Z | |
| dc.date.available | 2020-02-02T22:35:27Z | |
| dc.date.issued | 2019 | |
| dc.identifier.citation | Levämäki, H., Kuisma, M., & Kokko, K. (2019). Space partitioning of exchange-correlation functionals with the projector augmented-wave method. <i>Journal of Chemical Physics</i>, <i>150</i>(5), Article 054101. <a href="https://doi.org/10.1063/1.5078432" target="_blank">https://doi.org/10.1063/1.5078432</a> | |
| dc.identifier.other | CONVID_28904607 | |
| dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/63031 | |
| dc.description.abstract | We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code. Space partitioning is needed in the situation where one needs to treat different parts of a combined system with different exchange-correlation functionals. For example, bulk and surface regions of a system could be treated with functionals that are specifically designed to capture the distinct physics of those regions. Here, we use the space partitioning scheme to implement the quasi-nonuniform exchange-correlation scheme, which is a useful practical approach for calculating metallic alloys on the generalized gradient approximation level. We also confirm the correctness of our implementation with a set of test calculations. | en |
| dc.format.mimetype | application/pdf | |
| dc.language | eng | |
| dc.language.iso | eng | |
| dc.publisher | AIP Publishing LLC | |
| dc.relation.ispartofseries | Journal of Chemical Physics | |
| dc.rights | In Copyright | |
| dc.subject.other | Voronoi diagrams | |
| dc.subject.other | generalized gradient approximations | |
| dc.subject.other | projector augmented wave method | |
| dc.subject.other | exchange correlation functionals | |
| dc.subject.other | Density functional theory | |
| dc.subject.other | Partitions (building) | |
| dc.title | Space partitioning of exchange-correlation functionals with the projector augmented-wave method | |
| dc.type | research article | |
| dc.identifier.urn | URN:NBN:fi:jyu-201902261652 | |
| dc.contributor.laitos | Kemian laitos | fi |
| dc.contributor.laitos | Department of Chemistry | en |
| dc.contributor.oppiaine | Fysikaalinen kemia | fi |
| dc.contributor.oppiaine | Nanoscience Center | fi |
| dc.contributor.oppiaine | Physical Chemistry | en |
| dc.contributor.oppiaine | Nanoscience Center | en |
| dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
| dc.date.updated | 2019-02-26T10:15:12Z | |
| dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
| dc.description.reviewstatus | peerReviewed | |
| dc.relation.issn | 0021-9606 | |
| dc.relation.numberinseries | 5 | |
| dc.relation.volume | 150 | |
| dc.type.version | publishedVersion | |
| dc.rights.copyright | © 2019 Authors. | |
| dc.rights.accesslevel | openAccess | fi |
| dc.type.publication | article | |
| dc.relation.grantnumber | 295602 | |
| dc.subject.yso | tiheysfunktionaaliteoria | |
| dc.subject.yso | approksimointi | |
| dc.subject.yso | metalliseokset | |
| dc.format.content | fulltext | |
| jyx.subject.uri | http://www.yso.fi/onto/yso/p28852 | |
| jyx.subject.uri | http://www.yso.fi/onto/yso/p4982 | |
| jyx.subject.uri | http://www.yso.fi/onto/yso/p4519 | |
| dc.rights.url | http://rightsstatements.org/page/InC/1.0/?language=en | |
| dc.relation.doi | 10.1063/1.5078432 | |
| dc.relation.funder | Suomen Akatemia | fi |
| dc.relation.funder | Academy of Finland | en |
| jyx.fundingprogram | Tutkijatohtori, SA | fi |
| jyx.fundingprogram | Postdoctoral Researcher, AoF | en |
| jyx.fundinginformation | M.K. acknowledges the Academy of Finland (Grant No. 295602). The computer resources of the Finnish IT Center for Science (CSC) and the Finnish Grid and Cloud Infrastructure (FGCI) project (Finland), and the Swedish National Infrastructure for Computing (SNIC) at the High Performance Computing Center North (HPC2N) are acknowledged. | |
| dc.type.okm | A1 |
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