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A program for accurate solutions of two-electron atoms
Mid Sweden University, Faculty of Science, Technology and Media, Department of Information Technology and Media.
Mid Sweden University, Faculty of Science, Technology and Media, Department of Information Technology and Media.
Responsible organisation
2004 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 165, no 3, 260-270 p.Article in journal (Refereed) Published
Abstract [en]

We present a comprehensible computer program capable of treating non-relativistic ground and excited states for a twoelectron atom having infinite nuclear mass. An iterative approach based on the implicitly restarted Arnoldi method (IRAM) is employed. The Hamiltonian matrix is never explicitly computed. Instead the action of the Hamiltonian operator on discrete pair functions is implemented. The finite difference method is applied and subsequent extrapolations gives the continuous grid result. The program is written in C and is highly optimized. All computations are made in double precision. Despite this relatively low degree of floating point precision (48 digits are not uncommon), the accuracy in the results can reach about 10 significant figures. Both serial and parallel versions are provided. The parallel program is particularly suitable for shared memory machines such as the Sun Starcat series. The serial version is simple to compile and should run on any platform.

Place, publisher, year, edition, pages
2004. Vol. 165, no 3, 260-270 p.
Keyword [en]
atomic physics
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:miun:diva-1889DOI: 10.1016/j.cpc.2004.01.007ISI: 000226893500005Local ID: 701OAI: oai:DiVA.org:miun-1889DiVA: diva2:26921
Note
VR-PhysicsAvailable from: 2008-09-30 Created: 2009-11-02 Last updated: 2011-04-28Bibliographically approved

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Edvardsson, SverkerUddholm, Per
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CiteExportLink to record
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Cite
Citation style
  • apa
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  • modern-language-association-8th-edition
  • vancouver
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Language
  • de-DE
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  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
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  • text
  • asciidoc
  • rtf