TY - JOUR
T1 - qeirreps
T2 - An open-source program for QUANTUM ESPRESSO to compute irreducible representations of Bloch wavefunctions
AU - Matsugatani, Akishi
AU - Ono, Seishiro
AU - Nomura, Yusuke
AU - Watanabe, Haruki
N1 - Funding Information:
We thank Ryotaro Arita and Motoaki Hirayama for fruitful discussions. We also thank Luis Elcoro for useful and kind correspondence. We are very grateful to the anonymous referee of this manuscript for his or her constructive comments and suggestions. All DFT calculations in this work has been done using the facilities of the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo. The work of AM and SO is supported by Materials Education program for the future leaders in Research, Industry, and Technology (MERIT) . SO is also supported by the ANRI Fellowship and JSPS KAKENHI Grant No. JP20J21692 . The work of YN is supported by JSPS KAKENHI Grant No. 16H06345 , 17K14336 , 18H01158 , 20K14423 . The work of HW is supported by JSPS KAKENHI Grant No. JP17K17678 , JP20H01825 , and by JST PRESTO Grant No. JPMJPR18LA .
Funding Information:
We thank Ryotaro Arita and Motoaki Hirayama for fruitful discussions. We also thank Luis Elcoro for useful and kind correspondence. We are very grateful to the anonymous referee of this manuscript for his or her constructive comments and suggestions. All DFT calculations in this work has been done using the facilities of the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo. The work of AM and SO is supported by Materials Education program for the future leaders in Research, Industry, and Technology (MERIT). SO is also supported by the ANRI Fellowship and JSPS KAKENHI Grant No. JP20J21692. The work of YN is supported by JSPS KAKENHI Grant No. 16H06345, 17K14336, 18H01158, 20K14423. The work of HW is supported by JSPS KAKENHI Grant No. JP17K17678, JP20H01825, and by JST PRESTO Grant No. JPMJPR18LA.
Publisher Copyright:
© 2021 The Authors
PY - 2021/7
Y1 - 2021/7
N2 - 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)
AB - 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)
KW - Irreducible representations
KW - Non-symmorphic space groups
KW - QUANTUM ESPRESSO
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U2 - 10.1016/j.cpc.2021.107948
DO - 10.1016/j.cpc.2021.107948
M3 - Article
AN - SCOPUS:85103264620
SN - 0010-4655
VL - 264
JO - Computer Physics Communications
JF - Computer Physics Communications
M1 - 107948
ER -