JuNoLo - Julich Non Local code for parallel calculation of vdW-DF nonlocal density functional theory

Details JuNoLo - Julich Non Local code for parallel calculation of vdW-DF nonlocal density functional theory JuNoLo - Julich Non Local code for parallel calculation of vdW-DF nonlocal density functional theory

2008-10-13

arxiv.org/abs/0810.2273v1

Physics

Condensed Matter

Materials Science

Scientific paper

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 on 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 charge density is defined, and a massively parallel calculation is essential for a wider applicability of the new approach. In this article we present a code which acomplishes this goal.

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