Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current
- Author(s)
- Gilles A. de Wijs, Georg Kresse, Remco W. A. Havenith, Martijn Marsman
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Radboud University, Center for Computational Materials Science, CMS, VASP Software GmbH, University of Groningen, Ghent University
- Journal
- Journal of Chemical Physics
- Volume
- 155
- No. of pages
- 8
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/5.0069637
- Publication date
- 12-2021
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Keywords
- ASJC Scopus subject areas
- Physics and Astronomy(all), Physical and Theoretical Chemistry
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/comparing-gipaw-with-numerically-exact-chemical-shieldings-the-role-of-twocenter-contributions-to-the-induced-current(c1343a53-46fa-46b7-85ca-076d779c7370).html