Home > Publications database > On the calculation of irregular solutions of the Schrödinger equation for non-spherical potentials > print

001     1027546
005     20250204113905.0
024 7 _ |a 10.3389/fphy.2024.1393130
|2 doi
024 7 _ |a 10.34734/FZJ-2024-03949
|2 datacite_doi
024 7 _ |a WOS:001289006400001
|2 WOS
037 _ _ |a FZJ-2024-03949
082 _ _ |a 530
100 1 _ |a Zeller, Rudolf
|0 P:(DE-Juel1)131057
|b 0
|e Corresponding author
|u fzj
245 _ _ |a On the calculation of irregular solutions of the Schrödinger equation for non-spherical potentials
260 _ _ |a Lausanne
|c 2024
|b Frontiers Media
336 7 _ |a article
|2 DRIVER
336 7 _ |a Output Types/Journal article
|2 DataCite
336 7 _ |a Journal Article
|b journal
|m journal
|0 PUB:(DE-HGF)16
|s 1723192859_8402
|2 PUB:(DE-HGF)
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a Journal Article
|0 0
|2 EndNote
520 _ _ |a The irregular solutions of the stationary Schrödinger equation are important for the fundamental formal development of scattering theory. They are also necessary for the analytical properties of the Green function, which in practice can speed up calculations enormously. Despite these facts they are seldom considered in numerical treatments. The reason for this is their divergent behavior at the origin. This divergence demands high numerical precision that is difficult to achieve, in particular, for non-spherical potentials which lead to different divergence rates in the coupled angular momentum channels. Based on an unconventional treatment of boundary conditions, an integral-equation method is developed, which is capable to deal with this problem. The available precision is illustrated by electron-density calculations for NiTi in its monoclinic B19’ structure.
536 _ _ |a 5211 - Topological Matter (POF4-521)
|0 G:(DE-HGF)POF4-5211
|c POF4-521
|f POF IV
|x 0
588 _ _ |a Dataset connected to DataCite
773 _ _ |a 10.3389/fphy.2024.1393130
|0 PERI:(DE-600)2721033-9
|p
|t Frontiers in physics
|v 12
|y 2024
|x 2296-424X
856 4 _ |y OpenAccess
|u https://juser.fz-juelich.de/record/1027546/files/2312.08068v1.pdf
856 4 _ |y OpenAccess
|u https://juser.fz-juelich.de/record/1027546/files/fphy-12-1393130.pdf
856 4 _ |y OpenAccess
|x icon
|u https://juser.fz-juelich.de/record/1027546/files/2312.08068v1.gif?subformat=icon
856 4 _ |y OpenAccess
|x icon-1440
|u https://juser.fz-juelich.de/record/1027546/files/2312.08068v1.jpg?subformat=icon-1440
856 4 _ |y OpenAccess
|x icon-180
|u https://juser.fz-juelich.de/record/1027546/files/2312.08068v1.jpg?subformat=icon-180
856 4 _ |y OpenAccess
|x icon-640
|u https://juser.fz-juelich.de/record/1027546/files/2312.08068v1.jpg?subformat=icon-640
856 4 _ |y OpenAccess
|x icon
|u https://juser.fz-juelich.de/record/1027546/files/fphy-12-1393130.gif?subformat=icon
856 4 _ |y OpenAccess
|x icon-1440
|u https://juser.fz-juelich.de/record/1027546/files/fphy-12-1393130.jpg?subformat=icon-1440
856 4 _ |y OpenAccess
|x icon-180
|u https://juser.fz-juelich.de/record/1027546/files/fphy-12-1393130.jpg?subformat=icon-180
856 4 _ |y OpenAccess
|x icon-640
|u https://juser.fz-juelich.de/record/1027546/files/fphy-12-1393130.jpg?subformat=icon-640
909 C O |o oai:juser.fz-juelich.de:1027546
|p openaire
|p open_access
|p OpenAPC
|p driver
|p VDB
|p openCost
|p dnbdelivery
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 0
|6 P:(DE-Juel1)131057
913 1 _ |a DE-HGF
|b Key Technologies
|l Natural, Artificial and Cognitive Information Processing
|1 G:(DE-HGF)POF4-520
|0 G:(DE-HGF)POF4-521
|3 G:(DE-HGF)POF4
|2 G:(DE-HGF)POF4-500
|4 G:(DE-HGF)POF
|v Quantum Materials
|9 G:(DE-HGF)POF4-5211
|x 0
914 1 _ |y 2024
915 p c |a APC keys set
|0 PC:(DE-HGF)0000
|2 APC
915 p c |a Local Funding
|0 PC:(DE-HGF)0001
|2 APC
915 p c |a DFG OA Publikationskosten
|0 PC:(DE-HGF)0002
|2 APC
915 p c |a DOAJ Journal
|0 PC:(DE-HGF)0003
|2 APC
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0160
|2 StatID
|b Essential Science Indicators
|d 2023-08-23
915 _ _ |a Creative Commons Attribution CC BY 4.0
|0 LIC:(DE-HGF)CCBY4
|2 HGFVOC
915 _ _ |a WoS
|0 StatID:(DE-HGF)0113
|2 StatID
|b Science Citation Index Expanded
|d 2023-08-23
915 _ _ |a Fees
|0 StatID:(DE-HGF)0700
|2 StatID
|d 2023-08-23
915 _ _ |a OpenAccess
|0 StatID:(DE-HGF)0510
|2 StatID
915 _ _ |a Article Processing Charges
|0 StatID:(DE-HGF)0561
|2 StatID
|d 2023-08-23
915 _ _ |a JCR
|0 StatID:(DE-HGF)0100
|2 StatID
|b FRONT PHYS-LAUSANNE : 2022
|d 2024-12-14
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0200
|2 StatID
|b SCOPUS
|d 2024-12-14
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0300
|2 StatID
|b Medline
|d 2024-12-14
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0501
|2 StatID
|b DOAJ Seal
|d 2024-01-12T09:06:32Z
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0500
|2 StatID
|b DOAJ
|d 2024-01-12T09:06:32Z
915 _ _ |a Peer Review
|0 StatID:(DE-HGF)0030
|2 StatID
|b DOAJ : Anonymous peer review
|d 2024-01-12T09:06:32Z
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0199
|2 StatID
|b Clarivate Analytics Master Journal List
|d 2024-12-14
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1150
|2 StatID
|b Current Contents - Physical, Chemical and Earth Sciences
|d 2024-12-14
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0150
|2 StatID
|b Web of Science Core Collection
|d 2024-12-14
915 _ _ |a IF < 5
|0 StatID:(DE-HGF)9900
|2 StatID
|d 2024-12-14
920 1 _ |0 I:(DE-Juel1)PGI-1-20110106
|k PGI-1
|l Quanten-Theorie der Materialien
|x 0
980 _ _ |a journal
980 _ _ |a VDB
980 _ _ |a UNRESTRICTED
980 _ _ |a I:(DE-Juel1)PGI-1-20110106
980 _ _ |a APC
980 1 _ |a APC
980 1 _ |a FullTexts

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21