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arXiv · 2307.12165

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

Dongming Li·James Kestyn·Eric Polizzi
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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.

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Dongming Li, James Kestyn, Eric Polizzi. 2023-07-22. A method of calculating bandstructure in real-space with application to all-electron and full potential. https://arxiv.org/abs/2307.12165

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