Density functional theory calculations using the finite element method

Abstract

We propose a method to solve Kohn-Sham equations and to calculate electronic states, total energy, and material properties of non-crystalline, non-periodic structures with/-dependent fully non-local real-space ab initio pseudopotentials using finite elements. Contrary to the variety of well established κ-space methods, which are based on Bloch's theorem and applicable to periodic structures, we do not assume periodicity in any respect. Precise ab initio environment-reflecting pseudopotentials that have been applied in the κ-space, plane wave approach so far, are connected with real space finite-element basis in this work, The main expected asset of the present approach is the combination of efficiency and high precision of ab initio pseudopotentials with applicability not restricted to periodic environment.