A Converse Approach to NMR Chemical Shifts for Norm-Conserving Pseudopotentials

Building on the recently developed converse approach for the ab-initio calculation of NMR chemical shifts [1], we present a corresponding framework that is suitable in connection with norm-conserving pseudopotentials. Our approach uses the GIPAW transformation [2] to set up a formalism where the derivative of the orbital magnetization [3] is taken with respect to a microscopic, localized magnetic dipole in the presence of pseudopotentials. The advantages of our method are that it is conceptually simple, the need for a linear-response framework is avoided, and it is applicable to large systems. We present results for calculations of several well-studied systems, including the carbon, hydrogen, fluorine, and phosphorus shifts in various molecules and solids. Our results are in very good agreement with both linear-response calculations and experimental results.\\[4pt] [1] T. Thonhauser et al., J. Chem. Phys. {\bf 131}, 101101 (2009).\newline [2] C. J. Pickard and F. Mauri, Phys. Rev. B {\bf 63}, 245101 (2001).\newline [3] T. Thonhauser et al., Phys. Rev. Lett. {\bf 95}, 137205 (2005).