pith. machine review for the scientific record. sign in

arxiv: 0810.2273 · v1 · submitted 2008-10-13 · ❄️ cond-mat.mtrl-sci · physics.comp-ph

Recognition: unknown

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

Authors on Pith no claims yet
classification ❄️ cond-mat.mtrl-sci physics.comp-ph
keywords calculationdensityfunctionalcodeenergynonlocaltheoryapproach
0
0 comments X
read the original 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.

This paper has not been read by Pith yet.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.