qeirreps: An open-source program for QUANTUM ESPRESSO to compute irreducible representations of Bloch wavefunctions

Akishi Matsugatani, Seishiro Ono, Yusuke Nomura, Haruki Watanabe

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Bloch wavefunctions in solids form a representation of crystalline symmetries. Recent studies revealed that symmetry representations in band structure can be used to diagnose the topological properties of weakly interacting materials. In this work, we introduce an open-source program qeirreps that computes the representation characters in a band structure based on the output file of QUANTUM ESPRESSO. Our program also calculates the Z4 index, i.e., the sum of inversion parities at all time-reversal invariant momenta, for materials with inversion symmetry. When combined with the symmetry indicator method, this program can be used to explore new topological materials. Program summary: Program title: qeirreps CPC Library link to program files: https://doi.org/10.17632/dfgw6wgvmt.1 Licensing provisions: GNU General Public Licence 3.0 Programming language: Fortran 90 External routines/libraries: • BLAS (http://www/netlib.org/blas) • LAPACK (http://www.netlib.org/lapack) Nature of problem: Irreducible representations of Bloch wavefunctions Solution method: Linear algebra calculation for Bloch wavefunctions

Original languageEnglish
Article number107948
JournalComputer Physics Communications
Volume264
DOIs
Publication statusPublished - 2021 Jul
Externally publishedYes

Keywords

  • Irreducible representations
  • Non-symmorphic space groups
  • QUANTUM ESPRESSO

ASJC Scopus subject areas

  • Hardware and Architecture
  • Physics and Astronomy(all)

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