The CECAM electronic structure library and the modular software development paradigm

Autor: Thomas Ruh, M. Lüders, William P. Huhn, Arash A. Mostofi, Alan O'Cais, Emine Kucukbenli, David Lopez-Duran, Volker Blum, Nick Rübner Papior, Yingzhou Li, Alfio Lazzaro, Micael J. T. Oliveira, Luigi Genovese, Yann Pouillon, Mike C. Payne, Stephan Mohr, Pablo López-Tarifa, Alberto García, Dominic J. Tildesley, Fabiano Corsetti, Marc Torrent, Georg Huhs, Víctor M. García-Suárez, Alin M. Elena, Nicolas Tancogne-Dejean, Miguel A. L. Marques, Damien Caliste, José M. Soler, Victor Yu, David A. Strubbe, Ask Hjorth Larsen, Sebastian Kokott, Daniel G. A. Smith, Emilio Artacho, Stefano de Gironcoli, Irina V. Lebedeva, J. Minár

Publikováno v: The Journal of chemical physics, vol 153, iss 2
The Journal of Chemical Physics
Oliveira, M J T, Papior, N, Pouillon, Y, Blum, V, Artacho, E, Caliste, D, Corsetti, F, de Gironcoli, S, Elena, A M, García, A, García-Suárez, V M, Genovese, L, Huhn, W P, Huhs, G, Kokott, S, Küçükbenli, E, Larsen, A H, Lazzaro, A, Lebedeva, I V, Li, Y, López-Durán, D, López-Tarifa, P, Lüders, M, Marques, M A L, Minar, J, Mohr, S, Mostofi, A A, O'Cais, A, Payne, M C, Ruh, T, Smith, D G A, Soler, J M, Strubbe, D A, Tancogne-Dejean, N, Tildesley, D, Torrent, M & Yu, V W Z 2020, ' The CECAM electronic structure library and the modular software development paradigm ', The Journal of Chemical Physics, vol. 153, no. 2, 024117 . https://doi.org/10.1063/5.0012901
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The Journal of chemical physics 153 (2020). doi:10.1063/5.0012901
info:cnr-pdr/source/autori:Oliveira, Micael J. T.; Papior, Nick; Pouillon, Yann; Blum, Volker; Artacho, Emilio; Caliste, Damien; Corsetti, Fabiano; de Gironcoli, Stefano; Elena, Alin M.; Garcia, Alberto; Garcia-Suarez, Victor M.; Genovese, Luigi; Huhn, William P.; Huhs, Georg; Kokott, Sebastian; Kucukbenli, Emine; Larsen, Ask H.; Lazzaro, Alfio; Lebedeva, Irina, V; Li, Yingzhou; Lopez-Duran, David; Lopez-Tarifa, Pablo; Lueders, Martin; Marques, Miguel A. L.; Minar, Jan; Mohr, Stephan; Mostofi, Arash A.; O'Cais, Alan; Payne, Mike C.; Ruh, Thomas; Smith, Daniel G. A.; Soler, Jose M.; Strubbe, David A.; Tancogne-Dejean, Nicolas; Tildesley, Dominic; Torrent, Marc; Yu, Victor Wen-zhe/titolo:The CECAM electronic structure library and the modular software development paradigm/doi:10.1063%2F5.0012901/rivista:The Journal of chemical physics/anno:2020/pagina_da:/pagina_a:/intervallo_pagine:/volume:153
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The journal of chemical physics 153(2), 024117-(2020). doi:10.1063/5.0012901

First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines, thanks to many successful software packages, some of which are described in this special issue. The traditional coding p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9635265d7c0d656f7a77c98f694a2339
https://escholarship.org/uc/item/7m5193tm

Magnetic properties of Gd intermetallics

Autor: Yaroslav Mudryk, Durga Paudyal, Vitalij K. Pecharsky, Jerome Jackson, L. Petit, Zdzislawa Szotek, M. Lüders, Karl A. Gschneidner, Julie B. Staunton

Publikováno v: Journal of Magnetism and Magnetic Materials. 448:9-12

Using first-principles calculations, based on disordered local moment theory, combined with the self-interaction corrected local spin density approximation, we study magnetic interactions in GdX intermetallics for X = Cu, Zn, Ga, Cd, and Mg. Our pred

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::40987167248b8593be8b2d9c34c54254
https://doi.org/10.1016/j.jmmm.2017.04.005

Rare-earth pnictides and chalcogenides from first-principles

Autor: M. Lüders, L. Petit, Axel Svane, Zdzislawa Szotek

Publikováno v: Petit, L, Szotek, Z, Luders, M & Svane, A 2016, ' Rare-earth pnictides and chalcogenides from first-principles ', Journal of Physics: Condensed Matter, vol. 28, no. 22, 223001 . https://doi.org/10.1088/0953-8984/28/22/223001

This review tries to establish what is the current understanding of the rare-earth monopnictides and monochalcogenides from first principles. The rock salt structure is assumed for all the compounds in the calculations and wherever possible the elect

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b25b675b769a7b5df215c069df3faede
https://pubmed.ncbi.nlm.nih.gov/27165563

Density functional theory for superconductors

Autor: Miguel A. L. Marques, M. Lüders, Nektarios N. Lathiotakis, E. K. U. Gross, Lars Fast

Publikováno v: International Journal of Quantum Chemistry. 36:611-615

Two recently proposed exchange-correlation functionals describing the superconducting phase of matter are reviewed and further explored: Whereas the first is a generalization of the local density approximation dealing with purely electronic correlati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0b6b88d7439e9dcdf58c1ac607ee05be
https://doi.org/10.1002/qua.560360863

Lanthanide contraction and magnetism in the heavy rare earth elements

Autor: J. Poulter, Walter Temmerman, Wolfram Hergert, Markus Däne, M. Lüders, Axel Svane, Julie B. Staunton, Arthur Ernst, I. D. Hughes, Zdzislawa Szotek

Publikováno v: Nature. 446:650-653

The heavy rare earth elements crystallize into hexagonally close packed (h.c.p.) structures and share a common outer electronic configuration, differing only in the number of 4f electrons they have. These chemically inert 4f electrons set up localize

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::13c55c90573040228ccc37dfef410d71
https://doi.org/10.1038/nature05668