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

DOI10.1016/J.CPC.2020.107760MaRDI QIDQ6101367zbMATH OpenOpenAlexFDO

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

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

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)

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.

Recommendations

• \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
• Local symmetry groups for arbitrary wavevectors
• Tabulation of irreducible representations of the crystallographic space groups and their superspace extensions.
• Irreducible and site-symmetry-induced representations of single/double ordinary/grey layer groups

Cites work

• scientific article; zbMATH DE number 3887909 (Why is no real title available?)
• An updated version of wannier90: a tool for obtaining maximally-localised Wannier functions
• Simplified LCAO Method for the Periodic Potential Problem
• Tabulation of irreducible representations of the crystallographic space groups and their superspace extensions.
• \texttt{WannierTools}: an open-source software package for novel topological materials

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

This page was built for publication: \texttt{irvsp}: to obtain irreducible representations of electronic states in the VASP

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q6101367)