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Libxc

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Libxc is an library for exchange-correlation functions in the density functional theory. This has been developed for the purpose that well-tested exchange-correlation functions can be easily used in any DFT codes. In Libxc, users can find several types of exchange-correlation functions: LDA, GGA, hybrid-GGA, and meta-GGA.

Information
Last Update:2024/04/12

Official site

https://libxc.gitlab.io

License

Mozilla Public License Version 2.0

Core Developers

Main authors

  • Miguel A. L. Marques (marques@tddft.org)
  • Micael Oliveira
  • Susi Lehtola

Other contributors

  • Tobias Burnus
  • Georg Madsen (XC_GGA_X_PBEA)
  • Xavier Andrade
  • David Strubbe
  • Lori A. Burns (CMake build system)
  • Daniel Smith (Python interface)
Physical quantities that can be computed
  • exchange-correlation energy density
  • exchange correlation potential (first derivative)
  • exchange correlation kernel (second derivative)
  • exchange correlation kernel (third derivative)
Document
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