TY  - JOUR
AU  - Lazic, P.
AU  - Atodiresei, N.
AU  - Alaei, M.
AU  - Caciuc, V.
AU  - Blügel, S.
AU  - Brako, R.
TI  - JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy
JO  - Computer physics communications
VL  - 181
SN  - 0010-4655
CY  - Amsterdam
PB  - North Holland Publ. Co.
M1  - PreJuSER-8250
SP  - 371 - 379
PY  - 2010
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000273192100013
DO  - DOI:10.1016/j.cpc.2009.09.016
UR  - https://juser.fz-juelich.de/record/8250
ER  -