Die u:cris Detailansicht:
NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations
- Autor(en)
- G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, M. Marsman
- Abstrakt
We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.
- Organisation(en)
- Computergestützte Materialphysik
- Externe Organisation(en)
- Radboud University, Agency for Science, Technology and Research A*STAR, Technische Universität Wien, University of Groningen, Ghent University
- Journal
- Journal of Chemical Physics
- Band
- 146
- Anzahl der Seiten
- 11
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.4975122
- Publikationsdatum
- 02-2017
- Peer-reviewed
- Ja
- ÖFOS 2012
- 103025 Quantenmechanik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103009 Festkörperphysik
- Schlagwörter
- ASJC Scopus Sachgebiete
- Allgemeine Physik und Astronomie, Physical and Theoretical Chemistry
- Link zum Portal
- https://ucrisportal.univie.ac.at/de/publications/ad2c8393-56a5-457c-a6e4-80c8abaa8abd