\texttt{irvsp}: to obtain irreducible representations of electronic states in the VASP

DOI10.1016/J.CPC.2020.107760zbMath1526.82006arXiv2002.04032OpenAlexW3005284125MaRDI QIDQ6101367

Zhi-Jun Wang, Jiacheng Gao, Quansheng Wu, Clas Persson

Publication date: 31 May 2023

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

Full work available at URL: https://arxiv.org/abs/2002.04032

zbMATH Keywords

irreducible representationsfirst-principles calculationsplane-wave basistight-binding Hamiltoniantopological materialsnon-symmorphic space groups

Mathematics Subject Classification ID

Statistical mechanics of semiconductors (82D37) Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Computational density functional analysis in statistical mechanics (82M36) PDEs in connection with semiconductor devices (35Q81)

Related Items (3)

\textsf{SpaceGroupIrep}: a package for irreducible representations of space group ⋮ \texttt{qeirreps}: an open-source program for \textsc{quantum ESPRESSO} to compute irreducible representations of Bloch wavefunctions ⋮ \textsf{MSGCorep}: a package for corepresentations of magnetic space groups

Cites Work

• Unnamed Item
• An updated version of wannier90: a tool for obtaining maximally-localised Wannier functions
• Tabulation of irreducible representations of the crystallographic space groups and their superspace extensions
• Simplified LCAO Method for the Periodic Potential Problem
• \texttt{WannierTools}: an open-source software package for novel topological materials

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