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| Home > Publications database > JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy > print |
| Home > Publications database > JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy > print |
| 001 | 8250 | ||
| 005 | 20180208203817.0 | ||
| 024 | 7 | _ | |2 DOI |a 10.1016/j.cpc.2009.09.016 |
| 024 | 7 | _ | |2 WOS |a WOS:000273192100013 |
| 037 | _ | _ | |a PreJuSER-8250 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 004 |
| 084 | _ | _ | |2 WoS |a Computer Science, Interdisciplinary Applications |
| 084 | _ | _ | |2 WoS |a Physics, Mathematical |
| 100 | 1 | _ | |a Lazic, P. |b 0 |u FZJ |0 P:(DE-Juel1)VDB74498 |
| 245 | _ | _ | |a JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy |
| 260 | _ | _ | |a Amsterdam |b North Holland Publ. Co. |c 2010 |
| 300 | _ | _ | |a 371 - 379 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Computer Physics Communications |x 0010-4655 |0 1439 |y 2 |v 181 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a 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. |
| 536 | _ | _ | |a Grundlagen für zukünftige Informationstechnologien |c P42 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK412 |x 0 |
| 588 | _ | _ | |a Dataset connected to Web of Science |
| 650 | _ | 7 | |a J |2 WoSType |
| 653 | 2 | 0 | |2 Author |a Electronic structure |
| 653 | 2 | 0 | |2 Author |a Density functional theory |
| 653 | 2 | 0 | |2 Author |a Van der Waals interaction |
| 653 | 2 | 0 | |2 Author |a Nonlocal correlation |
| 700 | 1 | _ | |a Atodiresei, N. |b 1 |u FZJ |0 P:(DE-Juel1)130513 |
| 700 | 1 | _ | |a Alaei, M. |b 2 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Caciuc, V. |b 3 |u FZJ |0 P:(DE-Juel1)130583 |
| 700 | 1 | _ | |a Blügel, S. |b 4 |u FZJ |0 P:(DE-Juel1)130548 |
| 700 | 1 | _ | |a Brako, R. |b 5 |0 P:(DE-HGF)0 |
| 773 | _ | _ | |a 10.1016/j.cpc.2009.09.016 |g Vol. 181, p. 371 - 379 |p 371 - 379 |q 181<371 - 379 |0 PERI:(DE-600)1466511-6 |t Computer physics communications |v 181 |y 2010 |x 0010-4655 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1016/j.cpc.2009.09.016 |
| 909 | C | O | |o oai:juser.fz-juelich.de:8250 |p VDB |
| 913 | 1 | _ | |k P42 |v Grundlagen für zukünftige Informationstechnologien |l Grundlagen für zukünftige Informationstechnologien (FIT) |b Schlüsseltechnologien |0 G:(DE-Juel1)FUEK412 |x 0 |
| 914 | 1 | _ | |y 2010 |
| 915 | _ | _ | |0 StatID:(DE-HGF)0010 |a JCR/ISI refereed |
| 920 | 1 | _ | |d 31.12.2010 |g IFF |k IFF-1 |l Quanten-Theorie der Materialien |0 I:(DE-Juel1)VDB781 |x 0 |
| 920 | 1 | _ | |g IAS |k IAS-1 |l Quanten-Theorie der Materialien |0 I:(DE-Juel1)IAS-1-20090406 |x 1 |z IFF-1 |
| 920 | 1 | _ | |0 I:(DE-82)080009_20140620 |k JARA-FIT |l Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology |g JARA |x 2 |
| 920 | 1 | _ | |0 I:(DE-Juel1)VDB1346 |k JARA-HPC |l Jülich Aachen Research Alliance - High-Performance Computing |g JARA |x 3 |
| 970 | _ | _ | |a VDB:(DE-Juel1)117158 |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a ConvertedRecord |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a I:(DE-Juel1)PGI-1-20110106 |
| 980 | _ | _ | |a I:(DE-Juel1)IAS-1-20090406 |
| 980 | _ | _ | |a I:(DE-82)080009_20140620 |
| 980 | _ | _ | |a I:(DE-82)080012_20140620 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)PGI-1-20110106 |
| 981 | _ | _ | |a I:(DE-Juel1)IAS-1-20090406 |
| 981 | _ | _ | |a I:(DE-Juel1)VDB881 |
| 981 | _ | _ | |a I:(DE-Juel1)VDB1346 |
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