Comparative performance of different hyperbolic cosine functions and generalized B functions basis sets for atomic systems

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dc.contributor.authorCoskun, M.
dc.contributor.authorErturk, M.
dc.date.accessioned2025-01-27T20:29:27Z
dc.date.available2025-01-27T20:29:27Z
dc.date.issued2022
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractRecently, we reported a new set of Bessel type functions, which include the radial part of generalized Bessel functions r(n-1)e(-zeta r mu) for LCAO calculations of atomic systems. In this study, to achieve further improvement of the performance of generalized Bessel type basis sets in the Hartree-Fock-Roothaan calculations, different hyperbolic cosine functions inserted into the radial part of those generalized Bessel functions. For this purpose, three different generalized hyperbolic cosine functions have been used to construct the generalized Bessel type hyperbolic cosine basis sets. The accuracies of generalized Bessel type hyperbolic cosine functions within the minimal basis sets approach are compared to show their superiority to conventional approaches those in the literature. The performance of the presented basis functions is also compared to the numerical Hartree-Fock results. Our virial ratios are in good agreement to within 8-digits of the -2. It is shown that the results obtained by the new basis sets surpass the quality and accuracy of existing Bessel type basis sets.
dc.description.sponsorshipResearch Fund of the Canakkale Onsekiz Mart University [FYL-2019-2851]
dc.description.sponsorshipThis work was financially supported by the Research Fund of the Canakkale Onsekiz Mart University, project numbers: FYL-2019-2851.
dc.identifier.doi10.1088/1402-4896/ac7588
dc.identifier.issn0031-8949
dc.identifier.issn1402-4896
dc.identifier.issue7
dc.identifier.scopus2-s2.0-85132930338
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1088/1402-4896/ac7588
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22947
dc.identifier.volume97
dc.identifier.wosWOS:000810745900001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIop Publishing Ltd
dc.relation.ispartofPhysica Scripta
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectExponential type orbital
dc.subjectHyperbolic cosine functions
dc.subjectGeneralized bessel functions
dc.subjectHartree-Fock-Roothaan
dc.titleComparative performance of different hyperbolic cosine functions and generalized B functions basis sets for atomic systems
dc.typeArticle

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