\texttt{qeirreps}: an open-source program for \textsc{quantum ESPRESSO} to compute irreducible representations of Bloch wavefunctions

DOI10.1016/j.cpc.2021.107948zbMath1527.82064arXiv2006.00194OpenAlexW3029433184WikidataQ115045143 ScholiaQ115045143MaRDI QIDQ6104207

Seishiro Ono, Akishi Matsugatani, Haruki Watanabe, Yusuke Nomura

Publication date: 5 June 2023

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

Full work available at URL: https://arxiv.org/abs/2006.00194

zbMATH Keywords

irreducible representationsnon-symmorphic space groups\textsc{quantum ESPRESSO}

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Statistical mechanics of semiconductors (82D37) Software, source code, etc. for problems pertaining to statistical mechanics (82-04) PDEs in connection with semiconductor devices (35Q81)

Related Items (2)

\textsf{MSGCorep}: a package for corepresentations of magnetic space groups ⋮ \textsf{MagneticKP}: a package for quickly constructing \(\boldsymbol{k}\cdot\boldsymbol{p}\) models of magnetic and non-magnetic crystals

Cites Work

• Twisted equivariant matter
• Quantized electric multipole insulators
• \texttt{irvsp}: to obtain irreducible representations of electronic states in the VASP
• RESPACK: an \textit{ab initio} tool for derivation of effective low-energy model of material
• Unnamed Item

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