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

References in zbMATH (referenced in 13 articles , 1 standard article )

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  1. Gao, Bin; Hu, Guanghui; Kuang, Yang; Liu, Xin: An orthogonalization-free parallelizable framework for all-electron calculations in density functional theory (2022)
  2. Herbst, Michael F.; Levitt, Antoine: A robust and efficient line search for self-consistent field iterations (2022)
  3. Temizer, İ.: Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods (2021)
  4. Vaughn, Nathan; Gavini, Vikram; Krasny, Robert: Treecode-accelerated Green iteration for Kohn-Sham density functional theory (2021)
  5. Kuang, Yang; Hu, Guanghui: On stabilizing and accelerating SCF using ITP in solving Kohn-Sham equation (2020)
  6. Temizer, İ.; Motamarri, P.; Gavini, V.: NURBS-based non-periodic finite element framework for Kohn-Sham density functional theory calculations (2020)
  7. Shen, Yedan; Kuang, Yang; Hu, Guanghui: An asymptotics-based adaptive finite element method for Kohn-Sham equation (2019)
  8. Sprengel, M.; Ciaramella, G.; Borzì, A.: Investigation of optimal control problems governed by a time-dependent Kohn-Sham model (2018)
  9. Susi Lehtola; Conrad Steigemann; Micael J.T. Oliveira; Miguel A.L. Marques: Recent developments in libxc - A comprehensive library of functionals for density functional theory (2018) not zbMATH
  10. Braun, Moritz; Obodo, Kingsley O.: Multi-domain muffin tin finite element density functional calculations for small molecules (2017)
  11. Davydov, Denis; Young, Toby D.; Steinmann, Paul: On the adaptive finite element analysis of the Kohn-Sham equations: methods, algorithms, and implementation (2016)
  12. Bao, Gang; Hu, Guanghui; Liu, Di: Numerical solution of the Kohn-Sham equation by finite element methods with an adaptive mesh redistribution technique (2013)
  13. Bao, Gang; Hu, Guanghui; Liu, Di: An (h)-adaptive finite element solver for the calculations of the electronic structures (2012)