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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 titleProject leaderProject codeProject type
Površine i nanostrukture: Teorijski pristupi i numerički proračuni[5180] Radovan Brako098-0352828-2863MZOS
Depositing User: Predrag Lazić
Date Deposited: 15 Jan 2014 16:02
Last Modified: 27 Feb 2014 13:17
URI: http://fulir.irb.hr/id/eprint/1282
DOI: 10.1016/j.cpc.2009.09.016

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