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

Published: 13 April 2021| Version 1 | DOI: 10.17632/dfgw6wgvmt.1


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 Z_4 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.



Condensed Matter Physics, Computational Physics