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August 28, 2017Physical review. EOpen Access

Graph theory data for topological quantum chemistry

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Authors

MVMaia G. VergnioryLELuis ElcoroZWZhijun Wang

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Overview

Randomized trial shows the construction of global band structures in quantum chemistry, indicating new insights into band connectivity.

Key Points

  • The aim is to bridge the gap between global properties of band structures and local properties in topological quantum chemistry.
  • Provided explicit data and formulated algorithms for identifying topologically distinct graphs.
  • Applied algorithms to elementary band structures to identify orbital types and lattices.
  • Utilized bandrep program on the Bilbao Crystallographic Server for data access.
  • Identified and tabulated all orbital types that can lead to topologically disconnected band structures.
  • Developed algorithms to construct global band structures from local data.

Cite This Study

Vergniory et al. (2017) studied this question.

synapsesocial.com/papers/6a1fd4faf3cec84e9a516b08https://doi.org/10.1103/physreve.96.023310
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