Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials

Jonathan R. Yates, Chris J. Pickard, Francesco Mauri

Research output: Contribution to journalArticlepeer-review

634 Citations (Scopus)

Abstract

We present a scheme for the calculation of magnetic response parameters in insulators using ultrasoft pseudopotentials. It uses the gauge-including projector augmented wave method [C. J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001)] to obtain all-electron accuracy for both finite and infinitely periodic systems. We consider in detail the calculation of NMR chemical shieldings. The approach is successfully validated first for molecular systems by comparing calculated chemical shieldings for a range of molecules with quantum chemistry results and then in the solid state by comparing O-17 NMR parameters calculated for silicates with experiment.

Original languageEnglish
Number of pages11
JournalPhysical Review. B, Condensed matter and materials physics
Volume76
DOIs
Publication statusPublished - Jul 2007

Keywords

  • SOLID-STATE NMR
  • 1ST-PRINCIPLES CALCULATION
  • MAGNETIC-SUSCEPTIBILITY
  • PERTURBATION-THEORY
  • 1ST PRINCIPLES
  • O-17
  • PARAMETERS
  • SPECTROSCOPY
  • ASSIGNMENT
  • MOLECULES

Fingerprint

Dive into the research topics of 'Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials'. Together they form a unique fingerprint.

Cite this