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

DOI10.1016/J.CPC.2020.107760zbMATH Open1526.82006arXiv2002.04032OpenAlexW3005284125MaRDI QIDQ6101367FDOQ6101367

Authors: Jiacheng Gao, Quansheng Wu, Clas Persson, Zhijun Wang 

Publication date: 31 May 2023

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

Abstract: We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions (e.g. WAVECAR) and space group operators (listed in OUTCAR), which are generated by the VASP package. This program computes the traces of matrix presentations and determines the corresponding irreducible representations for all energy bands and all the k-points in the three-dimensional Brillouin zone. It also works with spin-orbit coupling (SOC), i.e., for double groups. It is in particular useful to analyze energy bands, their connectivities, and band topology, after the establishment of the theory of topological quantum chemistry. Accordingly, the associated library - irrep_bcs.a - is developed, which can be easily linked to by other ab-initio packages. In addition, the program has been extended to orthogonal tight-binding (TB) Hamiltonians, e.g. electronic or phononic TB Hamiltonians. A sister program ir2tb is presented as well.

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

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zbMATH Keywords

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

Mathematics Subject Classification ID

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

Cites Work

• An updated version of wannier90: a tool for obtaining maximally-localised Wannier functions
• Title not available (Why is that?)
• Simplified LCAO Method for the Periodic Potential Problem
• \texttt{WannierTools}: an open-source software package for novel topological materials
• Tabulation of irreducible representations of the crystallographic space groups and their superspace extensions.

Cited In (4)

• \texttt{qeirreps}: an open-source program for \textsc{quantum ESPRESSO} to compute irreducible representations of Bloch wavefunctions
• \textsf{SpaceGroupIrep}: a package for irreducible representations of space group
• \texttt{IrRep}: symmetry eigenvalues and irreducible representations of \textit{ab initio} band structures
• \textsf{MSGCorep}: a package for corepresentations of magnetic space groups

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