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

A b s t r a c t 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.

• EC
  European Commission

  Awards: H2020, 676580
• DF
  Deutsche Forschungsgemeinschaft

  Award: MA-6786/6
• H2
  Horizon 2020 Framework Programme

  Award: 676580