JuNoLo - Julich Non Local code for parallel calculation of vdW-DF nonlocal density functional theory
Materials Science
2008-10-15 v1 Computational Physics
Abstract
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.
Keywords
Cite
@article{arxiv.0810.2273,
title = {JuNoLo - Julich Non Local code for parallel calculation of vdW-DF nonlocal density functional theory},
author = {P. Lazic and N. Atodiresei and M. Alaei and V. Caciuc and S. Blugel and R. Brako},
journal= {arXiv preprint arXiv:0810.2273},
year = {2008}
}