Parallelization of the variational fitting of the Coulomb potential
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| Format: | Artículo científico |
| Language: | en |
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Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C.
2005
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| _version_ | 1876427196172599296 |
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| author | Patrizia Calaminici |
| author_facet | Patrizia Calaminici |
| contents | Parallelization of the variational fitting of the Coulomb potential Patrizia Calaminici Víctor D. Domínguez-Soria Gerald Geudtner Elizabeth Hernández-Marín Andreas M. Köster Física, Astronomía y Matemáticas DeMon program Parallelization Coulomb potential Variational fitting Density functional theory The parallelization of the three center electron repulsion integrals arising from the variational fitting of the Coulomb potential is presented. A scheme for dynamical load balancing of the corresponding loop structure is discussed. The implementation in the densityn functional theory program deMon using the message passing interface is described. The efficiency of the parallelization is analyzed by selected benchmark calculations 2005 artículo científico 1665-3521 https://www.redalyc.org/articulo.oa?id=94218101 en http://www.redalyc.org/revista.oa?id=942 Superficies y vacío application/pdf Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C. Superficies y vacío (México) Num.1 Vol.18 |
| format | Artículo científico |
| id | redalyc_94218101 |
| institution | Redalyc |
| language | en |
| publishDate | 2005 |
| publisher | Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C. |
| spellingShingle | Parallelization of the variational fitting of the Coulomb potential Patrizia Calaminici Física, Astronomía y Matemáticas DeMon program Parallelization Coulomb potential Variational fitting Density functional theory Parallelization of the variational fitting of the Coulomb potential Patrizia Calaminici Víctor D. Domínguez-Soria Gerald Geudtner Elizabeth Hernández-Marín Andreas M. Köster Física, Astronomía y Matemáticas DeMon program Parallelization Coulomb potential Variational fitting Density functional theory The parallelization of the three center electron repulsion integrals arising from the variational fitting of the Coulomb potential is presented. A scheme for dynamical load balancing of the corresponding loop structure is discussed. The implementation in the densityn functional theory program deMon using the message passing interface is described. The efficiency of the parallelization is analyzed by selected benchmark calculations 2005 artículo científico 1665-3521 https://www.redalyc.org/articulo.oa?id=94218101 en http://www.redalyc.org/revista.oa?id=942 Superficies y vacío application/pdf Sociedad Mexicana de Ciencia y Tecnología de Superficies y Materiales A.C. Superficies y vacío (México) Num.1 Vol.18 |
| title | Parallelization of the variational fitting of the Coulomb potential |
| topic | Física, Astronomía y Matemáticas DeMon program Parallelization Coulomb potential Variational fitting Density functional theory |
| url | https://www.redalyc.org/articulo.oa?id=94218101 |