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

Akishi Matsugatani, Seishiro Ono, Yusuke Nomura, Haruki Watanabe

研究成果: Article査読

7 被引用数 (Scopus)

抄録

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)

本文言語English
論文番号107948
ジャーナルComputer Physics Communications
264
DOI
出版ステータスPublished - 2021 7月
外部発表はい

ASJC Scopus subject areas

  • ハードウェアとアーキテクチャ
  • 物理学および天文学(全般)

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