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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