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

Lazić, Predrag; Atodiresei, Nicolae; Alaei, Mojtaba; Caciuc, Vasile; Blügel, Stefan; Brako, Radovan (2010) JuNoLo - Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy. Computer Physics Communications, 181 (2). pp. 371-379. ISSN 0010-4655

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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.

Item Type:	Article
Uncontrolled Keywords:	Electronic structure; Density functional theory; Van der Waals interaction; nonlocal correlation
Subjects:	NATURAL SCIENCES > Physics
Divisions:	Theoretical Physics Division
Projects:	Project title Project leader Project code Project type Površine i nanostrukture: Teorijski pristupi i numerički proračuni [5180] Radovan Brako 098-0352828-2863 MZOS
Depositing User:	Predrag Lazić
Date Deposited:	15 Jan 2014 16:02
URI:	http://fulir.irb.hr/id/eprint/1282
DOI:	10.1016/j.cpc.2009.09.016

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