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SpaceGroupIrep

swMATH ID: 36355
Software Authors: Gui-Bin Liu, Miao Chu, Zeying Zhang, Zhi-Ming Yu, Yugui Yao
Description: SpaceGroupIrep: A package for irreducible representations of space group. We have developed a Mathematica program package SpaceGroupIrep which is a database and tool set for irreducible representations (IRs) of space group in BC convention, i.e. the convention used in the famous book ”The mathematical theory of symmetry in solids” by C. J. Bradley & A. P. Cracknell. Using this package, elements of any space group, little group, Herring little group, or central extension of little co-group can be easily obtained. This package can give not only little-group (LG) IRs for any k-point but also space-group (SG) IRs for any k-stars in intuitive table form, and both single-valued and double-valued IRs are supported. This package can calculate the decomposition of the direct product of SG IRs for any two k-stars. This package can determine the LG IRs of Bloch states in energy bands in BC convention and this works for any input primitive cell thanks to its ability to convert any input cell to a cell in BC convention. This package can also provide the correspondence of k-points and LG IR labels between BCS (Bilbao Crystallographic Server) and BC conventions. In a word, the package SpaceGroupIrep is very useful for both study and research, e.g. for analyzing band topology or determining selection rules.
Homepage: https://arxiv.org/abs/2012.08871
Source Code:  https://github.com/goodluck1982/SpaceGroupIrep
Dependencies: Mathematica
Keywords: Materials Science; arXiv_cond-mat.mtrl-sci; Computational Physics; arXiv_physics.comp-ph; Mathematica; irreducible representations; space group; little group; direct product
Related Software: ISOTROPY; ABINIT; Quantum Espresso; Mathematica; PythTB; Z2pack; WannierTools; Qsymm; Wannier90; NanoNET; AFLOW; Kwant; MagneticTB; Bilbao Crystallography Server; VASP; WIEN2k; Spglib
Cited in: 1 Publication

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1 Publication describing the Software Year
SpaceGroupIrep: A package for irreducible representations of space group
Gui-Bin Liu, Miao Chu, Zeying Zhang, Zhi-Ming Yu, Yugui Yao
2020

Cited in 0 Serials

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