2007/09/30 by T. Thonhauser, D. Ceresoli, Arash A. Mostofi +3 · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.3216028
published as J. Chem. Phys. 131, 101101 (2009). · submitted to Phys. Rev. Lett; second half completely rewritten to address referee's comments
arxiv created 2009/04/28 · arxiv updated 2009/12/01
We introduce an alternative approach to the first-principles calculation of NMR shielding tensors. These are obtained from the derivative of the orbital magnetization with respect to the application of a microscopic, localized magnetic dipole. The approach is simple, general, and can be applied to either isolated or periodic systems. Calculated results for simple hydrocarbons, crystalline diamond, and liquid water show very good agreement with established methods and experimental results.