libxc ☆
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Description:
Library of exchange and correlation functionals for codes
Type: Formula  |  Tracked Since: Dec 28, 2025
Links: Homepage  |  formulae.brew.sh
Category: Other
Tags: quantum-chemistry dft computational-physics library science
Install: brew install libxc
About:
Libxc is a library of exchange and correlation functionals for quantum chemistry codes. It provides a comprehensive collection of density functional theory (DFT) functionals with a simple C interface. This allows researchers to easily implement and test new functionals across different simulation software.
Key Features:
  • Comprehensive collection of DFT functionals
  • Simple C API for easy integration
  • Support for many exchange-correlation functionals
  • Extensive documentation and examples
Use Cases:
  • Implementing DFT functionals in quantum chemistry codes
  • Researching and testing new density functionals
  • Educational purposes in computational chemistry
Alternatives:
  • libint – Focuses on electron repulsion integrals rather than functionals
  • NWChem – Full quantum chemistry suite including functionals
Version History
Detected Version Rev Change Commit
Sep 11, 2025 5:04pm 0 VERSION_BUMP 8fa1fca2
Dec 27, 2024 2:29am 0 VERSION_BUMP f0d27030
Oct 26, 2024 10:15pm 0 VERSION_BUMP 8ebcebe8
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