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

TL;DR

This paper introduces JuNoLo, a parallel computational code designed to efficiently evaluate nonlocal van der Waals density functionals in density functional theory, enabling more practical and scalable calculations.

Contribution

The paper presents JuNoLo, a parallel code that significantly improves the computational efficiency of nonlocal vdW-DF calculations in DFT.

Findings

Achieves scalable parallel computation of nonlocal energy functional

Reduces computational cost of nonlocal DFT calculations

Enables wider application of nonlocal density functionals

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.