Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
Physical Review B2007Vol. 76(2)
Citations Over TimeTop 1% of 2007 papers
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 $^{17}\mathrm{O}$ NMR parameters calculated for silicates with experiment.
Related Papers
- → <title>Dynamic IR scene projector based upon the digital micromirror device</title>(2001)16 cited
- → Focused ultrasonic projector(2016)2 cited
- → 13C and 1H NMR chemical shifts of 9‐alkyltriptycenes. Linear variations of 13C chemical shifts on successive substitution of the 9‐methyl hydrogen atoms by methyl groups(1987)
- Research on a 1-3 piezocomposite projector(2010)
- → Non‐planar projection performance evaluation and projector pose optimization(2018)