A method of calculating bandstructure in real-space with application to all-electron and full potential

Abstract

We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent solution of the Kohn-Sham equation within a larger finite system that encloses the unit-cell. It is based on the fact that the net potential of the unit-cell converges at a certain radius point. Bandstructure results are then obtained by performing non-self-consistent calculations in the Brillouin zone. Numerous numerical experiments demonstrate that the obtained valence and conduction bands are in excellent agreement with the pseudopotential k-space method. Moreover, we successfully observe the band bending of core electrons.