crta
Hrvatska znanstvena Sekcija img
bibliografija
3 gif
 Home
 About the project
 FAQ
 Contact
4 gif
Browsing
Basic search
Advanced search
Statistical data
Other bibliographies
Similar projects
 Catalogues and databases

Bibliographic record number: 427477

Journal

Authors: Lazić, Predrag; Atodiresei, Nicolae; Alaei, Mojtaba; Caciuc, Vasile; Blügel, Stefan; Brako, Radovan
Title: JuNoLo - Jülich Non Local code for parallel post-processing evaluation of vdW-DF correlation energy
( JuNoLo - Jülich Non Local code for parallel post-processing evaluation of vdW-DF correlation energy )
Source: Computer Physics Communications (0010-4655) 181 (2010); 371-379
Paper type: article
Keywords: Electronic structure; Density functional theory; Van der Waals interaction; nonlocal correlation
( Electronic structure; Density functional theory; Van der Waals interaction; nonlocal correlation )
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.
Project / theme: 098-0352828-2863
Original language: eng
Citation databases: Current Contents Connect (CCC)
Scopus
SCI-EXP, SSCI i/ili A&HCI
Science Citation Index Expanded (SCI-EXP) (sastavni dio Web of Science Core Collectiona)
Category: Znanstveni
Research fields:
Physics
URL: http:////www.sciencedirect.com/science/journal/00104655
Broj citata:
Altmetric:
DOI: 10.1016/j.cpc.2009.09.016
URL cjelovitog rada:
Google Scholar: JuNoLo - Jülich Non Local code for parallel post-processing evaluation of vdW-DF correlation energy
Contrib. to CROSBI by: sokcevic@irb.hr (sokcevic@irb.hr), 22. Ruj. 2009. u 13:18 sati



  Print version   za tiskati


upomoc
foot_4