Hybrid finite element / multipole expansion method for atomic Kohn-Sham density functional theory calculations

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buir.contributor.authorTemizer, İlker
buir.contributor.authorYalçın, Mehmet A.
buir.contributor.orcidTemizer, İlker|0000-0003-3043-7521
dc.citation.epage108658-19en_US
dc.citation.spage108658-1
dc.citation.volumeNumber286
dc.contributor.authorYalçın, Mehmet A.
dc.contributor.authorTemizer, İlker
dc.date.accessioned2024-03-15T11:04:17Z
dc.date.available2024-03-15T11:04:17Z
dc.date.issued2023-05
dc.departmentDepartment of Mechanical Engineering
dc.description.abstractA numerical framework is developed for aspherical atomic Kohn-Sham density functional theory calculations. The framework invokes higher-order finite elements as a radial discretization in combination with a multipole expansion for controlling the spherical resolution. Both all-electron and nonlocal pseudopotential calculations are addressed in a unified setting. The overall approach is validated through a range of numerical examples which demonstrate the systematic convergence of the radial and spherical discretizations as well as the outstanding accuracy that can be efficiently obtained in the presence of strong aspherical external fields. Overall, the presented approach offers a route to adaptive local enrichment for electronic structure calculation in the context of the finite element method.
dc.description.provenanceMade available in DSpace on 2024-03-15T11:04:17Z (GMT). No. of bitstreams: 1 Hybrid_finite_element_multipole_expansion_method_for_atomic_Kohn-Sham-density_functional-theory_calculations.pdf: 1218517 bytes, checksum: aeb7293699cc4eac77537991bef6d41c (MD5) Previous issue date: 2023-05en
dc.identifier.doi10.1016/j.cpc.2023.108658
dc.identifier.eissn1879-2944
dc.identifier.issn0010-4655
dc.identifier.urihttps://hdl.handle.net/11693/114793
dc.language.isoen
dc.publisherElsevier
dc.relation.isversionofhttps://dx.doi.org/10.1016/j.cpc.2023.108658
dc.rightsCC BY 4.0 DEED (Attribution 4.0 International)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.source.titleComputer Physics Communications
dc.subjectKohn-Sham density functional theory
dc.subjectFinite element method
dc.subjectMultipole expansion
dc.titleHybrid finite element / multipole expansion method for atomic Kohn-Sham density functional theory calculations
dc.typeArticle

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