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

TL;DR

This paper presents a practical real-space finite element method for calculating all-electron full potential bandstructure, offering an alternative to traditional k-space approaches with demonstrated accuracy and ability to observe core electron band bending.

Contribution

The paper introduces a novel finite element real-space approach for all-electron bandstructure calculations, improving efficiency and accuracy over existing methods.

Findings

Results agree well with pseudopotential k-space methods

Successfully observe band bending of core electrons

Method is practical and efficient for complex systems

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.