Libxc - functionals for density-functional theory

密度泛函理论无疑是20世纪世纪后半叶理论物理学最伟大的成就之一。它现在是主力理论，不仅在量子化学，而且在原子，分子和固体物理学领域。在该理论的核心，有一个著名的交换相关函数，它必须在任何实际应用中近似。在过去的50年里，人们提出了数百个近似值。该项目有两个重点：Libxc的发展，一个图书馆，其目的是为使用密度泛函理论的大型研究人员提供访问这过多的泛函;并使用Libxc的独特功能来对这些泛函的质量和可靠性进行独立的基准测试。

Density-functional theory was, without doubt, one of the greatest achievements of theoretical physics in the second half of the XXth century. It is now the workhorse theory, not only in quantum chemistry, but also in fields of atomic, molecular, and solid-state physics. At the heart of the theory, there is the famous exchange-correlation functional that has to be approximated for any practical application. For this quantity, hundreds of approximations have been proposed during the past 50 years. This project has two emphasis: the development of Libxc, a library whose purpose is to provide access to this plethora of functionals for the large community of researchers who use density functional theory; and to use the unique capabilities of Libxc to make independent benchmarks of the quality and reliability of these functionals.