Electric Field Gradient Calculations Using the Projector Augmented Wave Method

The first application of the projector augmented wave method to calculate electric field gradients is presented. The projector augmented wave method is an all-electron electronic structure method that provides an accurate description of the wave function near the nucleus, and thus is well suited to the prediction of hyperfine parameters. Electric field gradients have been evaluated for a variety of molecules and crystals containing main-group and transition-metal elements. Our results compare well with experiment and previous calculations based on the linear augmented plane wave method.