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

DOI10.1016/J.CPC.2023.109014arXiv2307.12165OpenAlexW4388753883MaRDI QIDQ6137639FDOQ6137639

D. M. Li, Eric Polizzi, James Kestyn

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

• On the Crystal Ground State in the Schrödinger--Poisson Model
• Ewald summation techniques in perspective: A survey
• Numerical quadrature in the Brillouin zone for periodic Schrödinger operators
• Quantum ESPRESSO course for solid-state physics

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