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000022311 0247_ $$2DOI$$a10.1016/j.cpc.2012.05.007
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000022311 084__ $$2WoS$$aComputer Science, Interdisciplinary Applications
000022311 084__ $$2WoS$$aPhysics, Mathematical
000022311 1001_ $$0P:(DE-HGF)0$$aMarques, M. A. L.$$b0
000022311 245__ $$aLibxc: A library of exchange and correlation functionals for density functional theory
000022311 260__ $$aAmsterdam$$bNorth Holland Publ. Co.$$c2012
000022311 300__ $$a2272 - 2281
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000022311 440_0 $$01439$$aComputer Physics Communications$$v183$$x0010-4655$$y10
000022311 500__ $$3POF3_Assignment on 2016-02-29
000022311 500__ $$aMJTO thankfully acknowledges financial support from the Portuguese FCT (contract #SFRH/BPD/44608/2008).
000022311 520__ $$aThe 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.
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000022311 65320 $$2Author$$aDensity functional theory
000022311 65320 $$2Author$$aDensity functionals
000022311 65320 $$2Author$$aLocal density approximation
000022311 65320 $$2Author$$aGeneralized gradient approximation
000022311 65320 $$2Author$$aHybrid functionals
000022311 650_7 $$2WoSType$$aJ
000022311 7001_ $$0P:(DE-HGF)0$$aOliveira, M. J. T.$$b1
000022311 7001_ $$0P:(DE-Juel1)130579$$aBurnus, T.$$b2$$uFZJ
000022311 773__ $$0PERI:(DE-600)1466511-6$$a10.1016/j.cpc.2012.05.007$$gVol. 183, p. 2272 - 2281$$p2272 - 2281$$q183<2272 - 2281$$tComputer physics communications$$v183$$x0010-4655$$y2012
000022311 8567_ $$uhttp://dx.doi.org/10.1016/j.cpc.2012.05.007
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