Libxc is a library of exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals that can be used by all the ETSF codes and also other codes. In libxc you can find different types of functionals: LDA, GGA, hybrids, mGGA (experimental) and LCA (not working). These functionals depend on local information, in the sense that the value of the potential at a given point depends only on the values of the density -- and the gradient of the density and the kinetic energy density, for the GGA and mGGA cases, or the vorticity for LCA -- at a given point
Keywords for this software
References in zbMATH (referenced in 4 articles )
Showing results 1 to 4 of 4.
- Braun, Moritz; Obodo, Kingsley O.: Multi-domain muffin tin finite element density functional calculations for small molecules (2017)
- Davydov, Denis; Young, Toby D.; Steinmann, Paul: On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation (2016)
- Bao, Gang; Hu, Guanghui; Liu, Di: Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique (2013)
- Bao, Gang; Hu, Guanghui; Liu, Di: An $h$-adaptive finite element solver for the calculations of the electronic structures (2012)