NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

G. A. de Wijs; R. Laskowski; P. Blaha; R. W. A. Havenith; G. Kresse; M. Marsman

doi:10.1063/1.4975122

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

G. A. de Wijs (Korresp. Autor*in)
, R. Laskowski
, P. Blaha
, R. W. A. Havenith
, G. Kresse
, M. Marsman

Computergestützte Materialphysik

Veröffentlichungen: Beitrag in Fachzeitschrift › Artikel › Peer Reviewed

Abstract

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.

Originalsprache	Englisch
Aufsatznummer	064115
Seitenumfang	11
Fachzeitschrift	Journal of Chemical Physics
Jahrgang	146
Ausgabenummer	6
DOIs	https://doi.org/10.1063/1.4975122
Publikationsstatus	Veröffentlicht - 14 Feb. 2017

ÖFOS 2012

103025 Quantenmechanik
103036 Theoretische Physik
103015 Kondensierte Materie
103009 Festkörperphysik

Zugriff auf Dokument

10.1063/1.4975122

Andere Dateien und Links

Verknüpfung zur Publikation in Scopus

ViCoM II: Vienna Computational Materials Laboratory
Süss, D. (Co-Projektleiter*in), Kresse, G. (Projektleiter*in), Held, K. (Co-Projektleiter*in), Verstraete, F. (Co-Projektleiter*in), Burgdorfer, J. (Projektleiter*in), Mauser, N. (Co-Projektleiter*in), Blaha, P. (Co-Projektleiter*in), Mohn, P. (Co-Projektleiter*in), Podloucky, R. (Co-Projektleiter*in), Dellago, C. (Co-Projektleiter*in) & Resch, A. (Projektadministrator*in)
1/06/10 → 30/06/19
Projekt: Forschungsförderung

Zitationsweisen

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AU - Laskowski, R.

AU - Blaha, P.

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AU - Kresse, G.

AU - Marsman, M.

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AB - 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.

KW - CORRELATED MOLECULAR CALCULATIONS

KW - GAUSSIAN-BASIS SETS

KW - AUGMENTED-WAVE METHOD

KW - CHEMICAL-SHIFTS

KW - 1ST PRINCIPLES

KW - ULTRASOFT PSEUDOPOTENTIALS

KW - MAGNETIC-SUSCEPTIBILITY

KW - PARAMETERS

KW - CONSTANTS

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DO - 10.1063/1.4975122

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VL - 146

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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ER -

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

Abstract

ÖFOS 2012

Zugriff auf Dokument

Andere Dateien und Links

Projekte

ViCoM II: Vienna Computational Materials Laboratory

Zitationsweisen