PYATB: an efficient python package for electronic structure calculations using ab initio tight-binding model

DOI10.1016/j.cpc.2023.108844arXiv2303.18004OpenAlexW4384343997WikidataQ121010424 ScholiaQ121010424MaRDI QIDQ6167676

Hongsheng Pang, Lixin He, Yuyang Ji, Zujian Dai, Gan Jin

Publication date: 7 August 2023

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

Full work available at URL: https://arxiv.org/abs/2303.18004

zbMATH Keywords

Berry phaseoptical propertieselectronic band structuresab initio tight-binding modelBerry curvatures

Mathematics Subject Classification ID

Optics, electromagnetic theory (78-XX) Quantum theory (81-XX)

Cites Work

• Wannier90: A tool for obtaining maximally-localised Wannier functions
• Ab initio molecular simulations with numeric atom-centered orbitals
• Construction of maximally-localized Wannier functions using crystal symmetry
• Berry phase effects on electronic properties
• Berry Phases in Electronic Structure Theory
• \texttt{WannierTools}: an open-source software package for novel topological materials

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