Phys. Rev. B 76, 024401 (2007) [11 pages]Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentialsReceived 15 January 2007; revised 23 March 2007; published 2 July 2007 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 17O NMR parameters calculated for silicates with experiment. © 2007 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.76.024401
DOI:
10.1103/PhysRevB.76.024401
PACS:
76.60.Cq, 71.15.Ap
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