Calculate topological invariants to facilitate topological material analysis.

spglib / spgrep

On-the-fly generator of space-group irreducible representations

https://spglib.github.io/spgrep/

BSD 3-Clause "New" or "Revised" License

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Calculate topological invariants to facilitate topological material analysis. #19

Open hongyi-zhao opened 2 years ago

hongyi-zhao commented 2 years ago

In recent years, topological materials science is a great revolutionary progress in the field of materials science, which is closely related to group theory, in which, a typical representative emerging discipline is Topological Quantum Chemistry. So, add some related features are also intriguing.

Related literature and studies:

https://doi.org/10.1038/nature23268 https://doi.org/10.1103/PhysRevB.102.115117 https://github.com/oashour/AbInitioTopo.jl

Regards, Zhao

lan496 commented 2 years ago

That sounds so interesting applications of irreps and this package! Although I don't know the details about the field, it seems a symmetry indicator is calculated after obtaining corresponding irreps. So such a calculation will be done outside this package as a post process.

hongyi-zhao commented 2 years ago

The symmetry indicator, according to my superficial understanding, is just some sort of topological invariants. But, objectively speaking, I am a layman in this field.