https://github.com/piercecomerford/u-tils

Utilities for calculating the Hubbard U parameter
https://github.com/piercecomerford/u-tils

density-functional-theory onetep solid-state-physics

Last synced: 10 days ago
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Utilities for calculating the Hubbard U parameter

• Host: GitHub
• URL: https://github.com/piercecomerford/u-tils
• Owner: piercecomerford
• License: gpl-3.0
• Created: 2023-06-19T10:12:23.000Z (over 1 year ago)
• Default Branch: master
• Last Pushed: 2024-07-11T19:08:54.000Z (4 months ago)
• Last Synced: 2024-07-12T20:38:32.701Z (4 months ago)
• Topics: density-functional-theory, onetep, solid-state-physics
• Language: Python
• Homepage:
• Size: 44.9 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.org
  • License: LICENSE

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README

        
#+TITLE:u-tils

A collection of utilities for aggregating relevant data from ONETEP calculations in order to perform the linear-response method for calculating the Hubbard U parameter as prescribed in [1]. Created as part of a research internship for the Hamilton Trust programme at Trinity College, Dublin.

* References

[1] Moynihan, Glenn, Gilberto Teobaldi, and David D. O'Regan. "A self-consistent ground-state formulation of the first-principles Hubbard U parameter validated on one-electron self-interaction error." /arXiv preprint arXiv:1704.08076/ (2017).