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

DOI10.1016/J.CPC.2023.109014MaRDI QIDQ6137639zbMATH OpenOpenAlexFDO

Authors D. M. Li, James Kestyn, Eric Polizzi

Publication date 16 January 2024

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2307.12165

zbMATH Keywords

density functional theoryfinite-elementfull potentialall-electronbandstructure calculations

Mathematics Subject Classification ID

Fluid mechanics (76-XX) Optics, electromagnetic theory (78-XX)

Cites work

• Ewald summation techniques in perspective: A survey
• Numerical quadrature in the Brillouin zone for periodic Schrödinger operators
• On the crystal ground state in the Schrödinger-Poisson model
• Quantum ESPRESSO course for solid-state physics

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