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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