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| Home > Publications database > JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy |
| Home > Publications database > JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy |
| Journal Article | PreJuSER-8250 |
; ; ; ; ;
2010
North Holland Publ. Co.
Amsterdam
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Please use a persistent id in citations: doi:10.1016/j.cpc.2009.09.016
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 scales as N-2 where N is the number of points in which the density is defined, and a massively parallel calculation is welcome for a wider applicability of the new approach. In this article we present a code which accomplishes this goal.
Keyword(s): J ; Electronic structure (auto) ; Density functional theory (auto) ; Van der Waals interaction (auto) ; Nonlocal correlation (auto)
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