JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy
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https://data.mendeley.com/datasets/c27nng8b98
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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)
创建时间：
2019-11-11
