%0 Journal Article
%A Lazic, P.
%A Atodiresei, N.
%A Alaei, M.
%A Caciuc, V.
%A Blügel, S.
%A Brako, R.
%T JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy
%J Computer physics communications
%V 181
%@ 0010-4655
%C Amsterdam
%I North Holland Publ. Co.
%M PreJuSER-8250
%P 371 - 379
%D 2010
%Z Record converted from VDB: 12.11.2012
%X Nowadays 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.
%K J (WoSType)
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000273192100013
%R 10.1016/j.cpc.2009.09.016
%U https://juser.fz-juelich.de/record/8250