Electronic-structure calculations based on the finite-element method

Abstract

We present a method for electronic-structure calculations based on the finite-element method. In this method all the calculations are performed in real space and the use of nonuniform mesh is possible. As a result, localized systems such as transition metals can be treated with ease, and even all-electron calculations can be performed within the same framework as well as the pseudopotential calculations. We apply our method to the all-electron calculations of ${\mathrm{H}}_{2}$ and pseudopotential calculations of Si. Our method is also applicable to mesoscopic systems.