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000008250 084__ $$2WoS$$aComputer Science, Interdisciplinary Applications
000008250 084__ $$2WoS$$aPhysics, Mathematical
000008250 1001_ $$0P:(DE-Juel1)VDB74498$$aLazic, P.$$b0$$uFZJ
000008250 245__ $$aJuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy
000008250 260__ $$aAmsterdam$$bNorth Holland Publ. Co.$$c2010
000008250 300__ $$a371 - 379
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000008250 440_0 $$01439$$aComputer Physics Communications$$v181$$x0010-4655$$y2
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000008250 520__ $$aNowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a post-DFT calculation approach. i.e. by applying the functional to the charge density calculated using any standard DFT code, thus obtaining a new improved value for the total energy of the system. Nonlocal calculation is computationally quite expensive and scales as N-2 where N is the number of points in which the density is defined, and a massively parallel calculation is welcome for a wider applicability of the new approach. In this article we present a code which accomplishes this goal.
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000008250 65320 $$2Author$$aElectronic structure
000008250 65320 $$2Author$$aDensity functional theory
000008250 65320 $$2Author$$aVan der Waals interaction
000008250 65320 $$2Author$$aNonlocal correlation
000008250 7001_ $$0P:(DE-Juel1)130513$$aAtodiresei, N.$$b1$$uFZJ
000008250 7001_ $$0P:(DE-HGF)0$$aAlaei, M.$$b2
000008250 7001_ $$0P:(DE-Juel1)130583$$aCaciuc, V.$$b3$$uFZJ
000008250 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b4$$uFZJ
000008250 7001_ $$0P:(DE-HGF)0$$aBrako, R.$$b5
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000008250 8567_ $$uhttp://dx.doi.org/10.1016/j.cpc.2009.09.016
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