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JuNoLo - Jülich Non Local code for parallel post-processing evaluation of vdW-DF correlation energy (CROSBI ID 155575)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Lazić, Predrag ; Atodiresei, Nicolae ; Alaei, Mojtaba ; Caciuc, Vasile ; Blügel, Stefan ; Brako, Radovan JuNoLo - Jülich Non Local code for parallel post-processing evaluation of vdW-DF correlation energy // Computer physics communications, 181 (2010), 2; 371-379. doi: 10.1016/j.cpc.2009.09.016

Podaci o odgovornosti

Lazić, Predrag ; Atodiresei, Nicolae ; Alaei, Mojtaba ; Caciuc, Vasile ; Blügel, Stefan ; Brako, Radovan

engleski

JuNoLo - Jülich Non Local code for parallel post-processing evaluation of vdW-DF correlation energy

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.

Electronic structure ; Density functional theory ; Van der Waals interaction ; nonlocal correlation

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Podaci o izdanju

181 (2)

2010.

371-379

objavljeno

0010-4655

10.1016/j.cpc.2009.09.016

Povezanost rada

Fizika

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