Ab InitioTheory of NMR Chemical Shifts in Solids and Liquids

We present a theory for the ab initio computation of NMR chemical shifts (σ) in condensed matter systems, using periodic boundary conditions. Our approach can be applied to periodic systems such as crystals, surfaces, or polymers and, with a supercell technique, to nonperiodic systems such as amorphous materials, liquids, or solids with defects. We have computed the hydrogen σ for a set of free molecules, for an ionic crystal LiH, and for a H-bonded crystal HF, using density functional theory in the local density approximation. The results are in excellent agreement with experimental data.