JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy
| Main Author: | CPC, Mendeley |
|---|---|
| Other Authors: | Lazić, Predrag, Atodiresei, Nicolae, Alaei, Mojtaba, Caciuc, Vasile, Blügel, Stefan, Brako, Radovan |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2010
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/c27nng8b98 |
Daftar Isi:
- 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)