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تسجيل مستخدم جديدJuNoLo - Julich Non Local code for parallel calculation of vdW-DF nonlocal density functional theory
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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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