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
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
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
Podaci o izdanju
181 (2)
2010.
371-379
objavljeno
0010-4655
10.1016/j.cpc.2009.09.016