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May 10, 2001Physical review. B, Condensed matter1,825 citationsOpen Access

All-electron magnetic response with pseudopotentials: NMR chemical shifts

CPChris J. PickardFMFrancesco Mauri

Key Points

  • To develop an ab initio theoretical framework for computing all-electron NMR chemical shifts in insulating molecules and periodic solids using pseudopotentials.
  • Extended the projector augmented-wave (PAW) approach and Mauri et al.'s formulation to capture magnetic response in finite and infinitely periodic systems.
  • Validated the theoretical method against standard quantum chemical calculations for molecules and plane-wave all-electron calculations for periodic diamond.
  • Successfully predicted molecular NMR chemical shifts in close agreement with established quantum chemical benchmarks.
  • Accurately reproduced plane-wave all-electron chemical shift results in periodic diamond crystal lattices.

Abstract

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.

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Cite This Study

Pickard et al. (2001) studied this question.

synapsesocial.com/papers/69dd18265f91138675359cb8https://doi.org/10.1103/physrevb.63.245101
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