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Space partitioning of exchange-correlation functionals with the projector augmented-wave method
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
Univ Jyvaskyla, Nanosci Ctr, Dept Chem, POB 35, FIN-40014 Jyvaskyla, Finland..
Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Turku Univ, Ctr Mat & Surfaces MatSurf, FI-20014 Turku, Finland..
2019 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 150, no 5, article id 054101Article in journal (Refereed) Published
Abstract [en]

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. 

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2019. Vol. 150, no 5, article id 054101
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URN: urn:nbn:se:kth:diva-244517DOI: 10.1063/1.5078432ISI: 000458109300002PubMedID: 30736669Scopus ID: 2-s2.0-85061054656OAI: oai:DiVA.org:kth-244517DiVA, id: diva2:1301734
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QC 20190402

Available from: 2019-04-02 Created: 2019-04-02 Last updated: 2019-04-04Bibliographically approved

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Levämäki, Henrik

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