Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials

Journal article

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 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 O17 NMR parameters calculated for silicates with experiment. © 2007 The American Physical Society.

Authors: Yates, JR; Pickard, C; Mauri, F

• Publication status: Published
• Journal: Physical Review B
• Volume: 76
• Issue: 2
• Publication date: 2007-07-01
• DOI: 10.1103/PhysRevB.76.024401
• EISSN: 1550-235X
• ISSN: 1098-0121
• Language: English