Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods

Autor(en)

Filipe Vasconcelos, Gilles A. de Wijs, Remco W. A. Havenith, Martijn Marsman, Georg Kresse

Abstrakt

Two finite-field implementations for the calculation of chemical shieldings of molecular systems using a plane-wave basis set and the Gauge-Including Projector-Augmented-Wave method are presented. The direct approach mimics the nuclear magnetic resonance experiment in that it puts the molecule in a uniform magnetic field and obtains shieldings from the current response. The other is based on the recently introduced “converse method” [T. Thonhauser, D. Ceresoli, A. A. Mostofi et al. , J. Chem. Phys.131, 101101 (Year: 2009)]10.1063/1.3216028. In both methods two-center contributions to the shieldings can be included via a numerically simple augmentation construction. Results obtained with both methods are discussed as well as (dis)similarities in their behaviors.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Radboud University, University of Groningen

Journal

Journal of Chemical Physics

Band

139

Anzahl der Seiten

16

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.4810799

Publikationsdatum

07-2013

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Schlagwörter

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/da437238-4117-43c6-8618-45397d446e14