Recent developments in libxc - A comprehensive library of functionals for density functional theory

By Susi Lehtola, Conrad Steigemann, Micael J. T. Oliveira, Miguel A. L. Marques. SoftwareX, 2018

750 citations recorded by the source corpus.

Abstract libxc is a library of exchange–correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, libxc is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.

Subfields: Inorganic Chemistry, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/4105823ece5d648bc653ba54ce11bbc57ffb9c2c

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Inorganic Chemistry

1. Miguel A. L. Marques
2. Fabien Tran

In Materials Chemistry

1. Miguel A. L. Marques
2. Silvana Botti
3. Jonathan Schmidt
4. Pedro Borlido
5. Ahmad W. Huran
6. Fabien Tran

Citations in the corpus

• Ab initio simulation of warm dense matter (2019, methodology): “The GDSMFB functional is accessed in the CP2K code using the library of exchange-correlation functionals (LIBXC) commonly supported by DFT codes [189, 190].”
• Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning (2020, background): “A very large number, perhaps more than 500 4,5 , of such approximations have appeared in the literature over the last 50 years.”