JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy

Published: 1 February 2010| Version 1 | DOI: 10.17632/c27nng8b98.1
Predrag Lazić, Nicolae Atodiresei, Mojtaba Alaei, Vasile Caciuc, Stefan Blügel, Radovan Brako


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 to 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 s... Title of program: JuNoLo Catalogue Id: AEFM_v1_0 Nature of problem Obtaining the value of the nonlocal vdW-DF energy based on the charge density distribution obtained from some Density Functional Theory code. Versions of this program held in the CPC repository in Mendeley Data AEFM_v1_0; JuNoLo; 10.1016/j.cpc.2009.09.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics