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WannierTools - a tool to study topological mater ... (No replies)

9 months ago
quanshengwu 9 months ago

Dear members of the Psi-k community,

It is our pleasure to announce the release of WannierTools - a tool to study topological and related properties for real materials. The code can not only identify topological phases but also study the experimental related properties based on tight-binding models which can be constructed by Wannier90. The functionalities including:

(a) calculating Chern and Z2 invariants based on the Wannier charge center (Wilson loop).

(b) searching Weyl points and nodal lines in the momentum space, calculating related chirality, Berry curvature and Berry phase. 

(c) calculating surface states and quasi-particle interference on different surfaces that can compare with the angle-resolved photoemission spectroscopy (ARPES) and scanning tunneling microscope (STM) measurements respectively.

(d) calculating the joint density of states (JDOS). 

A paper describing WannierTools is available at Computer Physics Communications You can also download it from arXiv A comprehensive documentation for the code and its usage is available at

The code is released under the GPL license, and can be downloaded from the GitHub repository Suggestions, feedback, and contributions are very welcome. For questions, you can use the mailing list [email protected]

We hope that you will find WannierTools useful for your research.

One more thing: you are also very welcome to browse and contribute to this website:

QuanSheng Wu, on behalf of the WannierTools developers.

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Ab initio (from electronic structure) calculation of complex processes in materials