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Gauge origin independence in finite basis sets and perturbation theory
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Uppsala Univ, Uppsala Ctr Computat Chem, S-75105 Uppsala, Sweden..ORCID iD: 0000-0001-7567-8295
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0002-1312-1202
2017 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 683, 536-542 p.Article in journal (Refereed) Published
Abstract [en]

We show that origin independence in finite basis sets for the oscillator strengths is possibly in any gauge contrary to what is stated in literature. This is proved from a discussion of the consequences in perturbation theory when the exact eigenfunctions and eigenvalues to the zeroth order Hamiltonian H-0 cannot be found. We demonstrate that the erroneous conclusion for the lack of gauge origin independence in the length gauge stems from not transforming the magnetic terms in the multipole expansion leading to the use of a mixed gauge. Numerical examples of exact origin dependence are shown.

Place, publisher, year, edition, pages
2017. Vol. 683, 536-542 p.
Keyword [en]
Gauge origin independence, Finite basis sets, Perturbation theory, Oscillator strengths, X-ray spectroscopy
National Category
Physical Sciences Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-333065DOI: 10.1016/j.cplett.2017.05.003ISI: 000405802200086OAI: oai:DiVA.org:uu-333065DiVA: diva2:1155831
Funder
Knut and Alice Wallenberg Foundation, KAW-2013.0020Swedish Research Council, 2012-3910, 2012-3924Swedish National Infrastructure for Computing (SNIC), snic2014-5-36, snic2015-4-71, snic2015-1-465, snic2015-1427
Available from: 2017-11-09 Created: 2017-11-09 Last updated: 2017-11-09Bibliographically approved

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