All-electron magnetic response with pseudopotentials: NMR chemical shifts

By Chris J. Pickard, F. Mauri. 2001

1,377 citations recorded by the source corpus.

A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems and is based on an extension to the projector augmented-wave approach of Bl\"ochl [P. E. Bl\"ochl, Phys. Rev. B 50, 17 953 (1994)] and the method of Mauri et al. [F. Mauri, B. G. Pfrommer, and S. G. Louie, Phys. Rev. Lett. 77, 5300 (1996)]. The theory is successfully validated for molecules by comparison with a selection of quantum chemical results, and in periodic systems by comparison with plane-wave all-electron results for diamond.

Subfields: Atomic and Molecular Physics, and Optics, Geophysics, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/ae8ef9bf92e0d90b622eef3a17d02666cc513f8c

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Citations in the corpus

First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure (2017, methodology): “Most calculations use the so-called gauge-including projector augmented wave (GIPAW) method.(68,69) Recently, a fragment-based method has also been developed by Hartman et al.”
Solid-State NMR Spectroscopy of Metal–Organic Framework Compounds (MOFs) (2012, methodology): “Therefore, increased efforts are made in order to combine powder X-ray diffraction, NMR crystallography [33,34], and molecular modeling [35]; an approach which is referred to as structure elucidation by combining magnetic resonance, computational modeling and diffraction (SMARTER, see, e.”
Maximally-localized Wannier Functions: Theory and Applications (2011, background): “A first principles theory for magnetic shielding in solids was established by examining the perturbative response to a periodic magnetic field in the long wavelength limit (Mauri et al., 1996a; Pickard and Mauri, 2001).”