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

Light-matter interactions within the Ehrenfest–Maxwell–Pauli–Kohn–Sham framework: fundamentals, implementation, and nano-optical applications

Autor: René Jestädt, Angel Rubio, Micael J. T. Oliveira, Heiko Appel, Michael Ruggenthaler

Publikováno v: Advances in Physics

In recent years significant experimental advances in nano-scale fabrication techniques and in available light sources have opened the possibility to study a vast set of novel light-matter interaction scenarios, including strong coupling cases. In man

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6d27cfdb5cc02e1de89483cc1163c21
https://hdl.handle.net/21.11116/0000-0005-870B-721.11116/0000-0005-45EB-521.11116/0000-0005-45ED-3

Finite-Size Effects in the Absorption Spectra of a Single-Wall Carbon Nanotube

Autor: Fernando Nogueira, Senentxu Lanceros-Méndez, Micael J. T. Oliveira, Jaime Silva

Publikováno v: Repositório Científico de Acesso Aberto de Portugal
Repositório Científico de Acesso Aberto de Portugal (RCAAP)
instacron:RCAAP

The determination of the optical spectrum of single-wall carbon nanotubes (SWCNTs) is essential for the development of opto-electronic components and sensors with application in many fields. Real SWCNTs are finite, but almost all the studies performe

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::224b8773034cab8bf3381c59706e91c1
https://doi.org/10.1021/acs.jpcc.6b05277

Prevention of DNA damage and anticarcinogenic activity of Activia

Autor: S M A, Limeiras, F M, Ogo, L A L, Genez, C M, Carreira, E J T, Oliveira, L R, Pessatto, S C, Neves, J R, Pesarini, L C, Schweich, R A, Silva, W B, Cantero, A C M B, Antoniolli-Silva, R J, Oliveira

Publikováno v: Genetics and molecular research : GMR. 16(1)

Colorectal cancer is a global public health issue. Studies have pointed to the protective effect of probiotics on colorectal carcinogenesis. Activia

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::6d4fad7c5ad03af8b92409512bab5098
https://pubmed.ncbi.nlm.nih.gov/28340269

Recent developments in the ABINIT software package

Autor: B. Van Troeye, David Waroquiers, A. Martin, J. Bieder, A.A. Shukri, Fan Liu, Julia Wiktor, Josef W. Zwanziger, Jean-Michel Beuken, Bernard Amadon, Yann Pouillon, Aurélien Lherbier, G. Geneste, Antoine Levitt, M. Delaveau, Oleg Rubel, A. Gerossier, Matthieu J. Verstraete, F. Jollet, Samuel Poncé, L. He, Yannick Gillet, Boris Dorado, Donat J. Adams, S. Le Roux, C. Espejo, Damien Caliste, Martin Stankovski, Bruno Rousseau, Marc Torrent, D. R. Hamann, Fabien Bruneval, Michel Côté, Bin Xu, Christophe Audouze, Carlos A. Martins, Tonatiuh Rangel, F. Dahm, Alessandra Romero, Micael J. T. Oliveira, Gian-Marco Rignanese, Luigi Genovese, Igor Lukačević, A. Zhou, Gérald Jomard, M. Di Gennaro, Eric Bousquet, J. Laflamme Janssen, Matteo Giantomassi, Thomas Applencourt, A. Bokhanchuk, M. J. van Setten, Xavier Gonze, F Da Pieve, F. Abreu Araujo

Publikováno v: Computer Physics Communications
Computer Physics Communications, 2016, 205, pp.106-131. ⟨10.1016/j.cpc.2016.04.003⟩
Computer Physics Communications, Elsevier, 2016, 205, pp.106-131. ⟨10.1016/j.cpc.2016.04.003⟩

ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c1698dad580785d13d2e78b354469d0
https://cea.hal.science/cea-01849847