Lazić, Predrag; Atodiresei, Nicolae; Alaei, Mojtaba; Caciuc, Vasile; Blügel, Stefan; Brako, Radovan
JuNoLo - Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy.
Computer Physics Communications, 181
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.
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