Quantum electrodynamic corrections for molecules: Vacuum polarization and electron self-energy in a two-component relativistic framework

Simple item page
dc.citation.issue10
dc.citation.volume162
dc.contributor.authorJanke K
dc.contributor.authorWedenig AE
dc.contributor.authorSchwerdtfeger P
dc.contributor.authorGaul K
dc.contributor.authorBerger R
dc.date.accessioned2025-04-30T02:41:06Z
dc.date.available2025-04-30T02:41:06Z
dc.date.issued2025-03-11
dc.description.abstractVacuum polarization (VP) and electron self-energy (SE) are implemented and evaluated as quantum electrodynamic (QED) corrections in a (quasi-relativistic) two-component zeroth order regular approximation (ZORA) framework. For VP, the Uehling potential is considered, and for SE, the effective potentials proposed by Flambaum and Ginges as well as the one proposed by Pyykkö and Zhao. QED contributions to ionization energies of various atoms and group 2 monofluorides, group 1 and 11 valence orbital energies, 2P1/2 ← 2S1/2 and 2P3/2 ← 2S1/2 transition energies of Li-, Na-, and Cu-like ions of nuclear charge Z = 10, 20, …, 90 as well as Π1/2 ← Σ1/2 and Π3/2 ← Σ1/2 transition energies of BaF and RaF are presented. Furthermore, perturbative and self-consistent treatments of QED corrections are compared for Kohn-Sham orbital energies of gold. It is demonstrated that QED corrections can be obtained in a two-component ZORA framework efficiently and in excellent agreement with corresponding four-component results.
dc.description.confidentialfalse
dc.identifier.citationJanke K, Wedenig AE, Schwerdtfeger P, Gaul K, Berger R. (2025). Quantum electrodynamic corrections for molecules: Vacuum polarization and electron self-energy in a two-component relativistic framework. Journal of Chemical Physics. 162. 10.
dc.identifier.doi10.1063/5.0252409
dc.identifier.eissn1089-7690
dc.identifier.elements-typejournal-article
dc.identifier.issn0021-9606
dc.identifier.number104111
dc.identifier.urihttps://mro.massey.ac.nz/handle/10179/72822
dc.languageEnglish
dc.publisherAIP Publishing LLC
dc.publisher.urihttps://pubs.aip.org/aip/jcp/article/162/10/104111/3339196/Quantum-electrodynamic-corrections-for-molecules
dc.relation.isPartOfJournal of Chemical Physics
dc.rights(c) 2025 The Author/s
dc.rightsCC BY-NC-ND 4.0
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.titleQuantum electrodynamic corrections for molecules: Vacuum polarization and electron self-energy in a two-component relativistic framework
dc.typeJournal article
pubs.elements-id500352
pubs.organisational-groupOther
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
500352 PDF.pdf
Size:
5.75 MB
Format:
Adobe Portable Document Format
Description:
Published version.pdf
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
9.22 KB
Format:
Plain Text
Description:
Download
Collections
Journal Articles