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


Lazić, Predrag; Atodiresei, Nicolae; Alaei, Mojtaba; Caciuc, Vasile; Blügel, Stefan; Brako, Radovan
JuNoLo - Jülich Non Local code for parallel post-processing evaluation of vdW-DF correlation energy // Computer Physics Communications, 181 (2010), 2; 371-379 doi:10.1016/j.cpc.2009.09.016 (međunarodna recenzija, članak, znanstveni)


Naslov
JuNoLo - Jülich Non Local code for parallel post-processing evaluation of vdW-DF correlation energy

Autori
Lazić, Predrag ; Atodiresei, Nicolae ; Alaei, Mojtaba ; Caciuc, Vasile ; Blügel, Stefan ; Brako, Radovan

Izvornik
Computer Physics Communications (0010-4655) 181 (2010), 2; 371-379

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Electronic structure ; Density functional theory ; Van der Waals interaction ; nonlocal correlation

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika



POVEZANOST RADA


Projekt / tema
098-0352828-2863 - Površine i nanostrukture: Teorijski pristupi i numerički proračuni (Damir Šokčević, )

Ustanove
Institut "Ruđer Bošković", Zagreb

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


Uključenost u ostale bibliografske baze podataka:


  • INSPEC


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