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@ARTICLE{Marques:22311,
      author       = {Marques, M. A. L. and Oliveira, M. J. T. and Burnus, T.},
      title        = {{L}ibxc: {A} library of exchange and correlation
                      functionals for density functional theory},
      journal      = {Computer physics communications},
      volume       = {183},
      issn         = {0010-4655},
      address      = {Amsterdam},
      publisher    = {North Holland Publ. Co.},
      reportid     = {PreJuSER-22311},
      pages        = {2272 - 2281},
      year         = {2012},
      note         = {MJTO thankfully acknowledges financial support from the
                      Portuguese FCT (contract #SFRH/BPD/44608/2008).},
      abstract     = {The central quantity of density functional theory is the
                      so-called exchange-correlation functional. This quantity
                      encompasses all non-trivial many-body effects of the
                      ground-state and has to be approximated in any practical
                      application of the theory. For the past 50 years, hundreds
                      of such approximations have appeared, with many successfully
                      persisting in the electronic structure community and
                      literature. Here, we present a library that contains
                      routines to evaluate many of these functionals (around 180)
                      and their derivatives.Program summaryProgram title:
                      LIBXCCatalogue identifier: $AEMU_v1_0Program$ summary URL:
                      $http://cpc.cs.qub.ac.uk/summaries/AEMU_v1_0.htmlProgram$
                      obtainable from: CPC Program Library, Queen's University,
                      Belfast, N. IrelandLicensing provisions: GNU Lesser General
                      Public License version 3No. of lines in distributed program,
                      including test data, etc.: 87455No. of bytes in distributed
                      program, including test data, etc.: 945365Distribution
                      format: tar.gzProgramming language: C with Fortran
                      bindings.Computer: All.Operating system: All.RAM:
                      N.A.Classification: 7.3, 16.1.Nature of problem: Evaluation
                      of the exchange-correlation energy functional and its
                      derivatives. This is a fundamental part of any atomic,
                      molecular, or solid-state code that uses density-functional
                      theory.Solution method: The values of the energy functional
                      and its derivatives are given in a real grid of mesh
                      points.Running time: Typically much smaller than the
                      remainder of the electronic structure code. The running time
                      has a natural linear scaling with the number of grid points.
                      (C) 2012 Elsevier B.V. All rights reserved.},
      keywords     = {J (WoSType)},
      cin          = {PGI-1 / IAS-1},
      ddc          = {004},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Computer Science, Interdisciplinary Applications / Physics,
                      Mathematical},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000306771900024},
      doi          = {10.1016/j.cpc.2012.05.007},
      url          = {https://juser.fz-juelich.de/record/22311},
}