المؤلفون: Ronaldo Rodrigues Pela, Cecilia Vona, Sven Lubeck, Ben Alex, Ignacio Gonzalez Oliva, Claudia Draxl

المصدر: npj Computational Materials, Vol 10, Iss 1, Pp 1-11 (2024)

مصطلحات موضوعية: Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2057-3960

URL الوصول: https://doaj.org/article/b7daeb6fcc9b49e5abc9cee21d0fb418

المؤلفون: Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler

المصدر: npj Computational Materials, Vol 8, Iss 1, Pp 1-8 (2022)

مصطلحات موضوعية: Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2057-3960

URL الوصول: https://doaj.org/article/4afd070db64142f2adecbe2b30963dbf

المؤلفون: Carl Larssons Fotografiska Ateljé AB

الإتاحة: http://data.europeana.eu/aggregation/europeana/916124/S_XLM_photo_XLMCL008694

المؤلفون: Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler

المصدر: npj Computational Materials
Carbogno, C, Thygesen, K S, Bieniek, B, Draxl, C, Ghiringhelli, L M, Gulans, A, Hofmann, O T, Jacobsen, K W, Lubeck, S, Mortensen, J J, Strange, M, Wruss, E & Scheffler, M 2022, ' Numerical quality control for DFT-based materials databases ', npj Computational Materials, vol. 8, 69 . https://doi.org/10.1038/s41524-022-00744-4

مصطلحات موضوعية: Condensed Matter - Materials Science, Mechanics of Materials, Modeling and Simulation, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Materials Science, Computational Physics (physics.comp-ph), Physics - Computational Physics, Computer Science Applications

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e57dc3c434e4ed9d82692b5f1963076

المؤلفون: Patrik Thunström, Ulrike Nitzsche, Georg Kresse, Stefan Goedecker, Stewart J. Clark, Claudia Draxl, José A. Flores-Livas, Martin Schlipf, Xavier Gonze, P. J. Hasnip, Klaus Koepernik, Marc Torrent, Matthias Scheffler, F. Jollet, Alexandre Tkatchenko, Martijn Marsman, Jonathan R. Yates, Volker Blum, Paolo Giannozzi, Gustav Bihlmayer, D. R. Hamann, Oscar Grånäs, Torbjörn Björkman, Nicola Marzari, Matteo Giantomassi, Keith Refson, Yaroslav Kvashnin, Natalie Holzwarth, Michiel van Setten, Guo-Xu Zhang, Taisuke Ozaki, Stefano de Gironcoli, Ivano E. Castelli, Stefaan Cottenier, Chris J. Pickard, J. K. Dewhurst, David Vanderbilt, Manuel Richter, Thierry Deutsch, Veronique Van Speybroeck, Gian-Marco Rignanese, Ward Poelmans, Kurt Lejaeghere, Sangeeta Sharma, Damien Caliste, Lorenzo Paulatto, Igor Di Marco, Francesca Tavazza, Emine Kucukbenli, Peter Blaha, Francois Gygi, Stefan Blügel, Andrea Dal Corso, Dominik B. Jochym, Lars Nordström, Karlheinz Schwarz, Luigi Genovese, Santanu Saha, Diana Iusan, Matt Probert, John M. Wills, Andris Gulans, Daniel M. Jones, E. K. U. Gross, Inka L. M. Locht, Sven Lubeck, Marcin Dulak, Kevin F. Garrity, Olle Eriksson

المساهمون: Center for molecular modeling, Universiteit Gent = Ghent University (UGENT), Institute of Materials Chemistry, Vienna University of Technology (TU Wien), Laboratory of Atomistic Simulation (LSIM ), Modélisation et Exploration des Matériaux (MEM), Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019])-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Department of Physics [Durham], Durham University, Department of Physics and Astronomy [Uppsala], Uppsala University, Max-Planck-Institut für Mikrostrukturphysik (MPI-HALLE), Max-Planck-Gesellschaft, University of Udine Italy, University of Basel (Unibas), Institut de la matière condensée et des nanosciences / Institute of Condensed Matter and Nanosciences (IMCN), Université Catholique de Louvain = Catholic University of Louvain (UCL), University of Oxford, Ecole Polytechnique Fédérale de Lausanne (EPFL), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Centre National de la Recherche Scientifique (CNRS), Department of Materials Science and Metallurgy [Cambridge University] (DMSM), University of Cambridge [UK] (CAM), STFC Rutherford Appleton Laboratory (RAL), Science and Technology Facilities Council (STFC), DAM Île-de-France (DAM/DIF), Direction des Applications Militaires (DAM), European Project: 329386,EC:FP7:PEOPLE,FP7-PEOPLE-2012-IEF,EXMAMA(2013), European Project: 676580,H2020,H2020-EINFRA-2015-1,NoMaD(2015), Universiteit Gent = Ghent University [Belgium] (UGENT), Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes [2016-2019] (UGA [2016-2019]), University of Oxford [Oxford], Pickard, Christopher [0000-0002-9684-5432], Apollo - University of Cambridge Repository

المصدر: Science
Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩
Science, American Association for the Advancement of Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩
Science (N. Y., N.Y.) 351 (2016). doi:10.1126/science.aad3000
info:cnr-pdr/source/autori:Lejaeghere, Kurt; Bihlmayer, Gustav; Bjoerkman, Torbjoern; Blaha, Peter; Bluegel, Stefan; Blum, Volker; Caliste, Damien; Castelli, Ivano E.; Clark, Stewart J.; Dal Corso, Andrea; de Gironcoli, Stefano; Deutsch, Thierry; Dewhurst, John Kay; Di Marco, Igor; Draxl, Claudia; Dulak, Marcin; Eriksson, Olle; Flores-Livas, Jose A.; Garrity, Kevin F.; Genovese, Luigi; Giannozzi, Paolo; Giantomassi, Matteo; Goedecker, Stefan; Gonze, Xavier; Granaes, Oscar; Gross, E. K. U.; Gulans, Andris; Gygi, Francois; Hamann, D. R.; Hasnip, Phil J.; Holzwarth, N. A. W.; Iusan, Diana; Jochym, Dominik B.; Jollet, Francois; Jones, Daniel; Kresse, Georg; Koepernik, Klaus; Kuecuekbenli, Emine; Kvashnin, Yaroslav O.; Locht, Inka L. M.; Lubeck, Sven; Marsman, Martijn; Marzari, Nicola; Nitzsche, Ulrike; Nordstrom, Lars; Ozaki, Taisuke; Paulatto, Lorenzo; Pickard, Chris J.; Poelmans, Ward; Probert, Matt I. J.; Refson, Keith; Richter, Manuel; Rignanese, Gian-Marco; Saha, Santanu; Scheffler, Matthias; Schlipf, Martin; Schwarz, Karlheinz; Sharma, Sangeeta; Tavazza, Francesca; Thunstroem, Patrik; Tkatchenko, Alexandre; Torrent, Marc; Vanderbilt, David; van Setten, Michiel J.; Van Speybroeck, Veronique; Wills, John M.; Yates, Jonathan R.; Zhang, Guo-Xu; Cottenier, Stefaan/titolo:Reproducibility in density functional theory calculations of solids/doi:10.1126%2Fscience.aad3000/rivista:Science (N. Y., N.Y.)/anno:2016/pagina_da:/pagina_a:/intervallo_pagine:/volume:351
Science, 351, 1415-U81
SCIENCE
Lejaeghere, K, Bihlmayer, G, Björkman, T, Blaha, P, Blügel, S, Blum, V, Caliste, D, Castelli, I E, Clark, S J, Dal Corso, A, de Gironcoli, S, Deutsch, T, Dewhurst, J K, Di Marco, I, Draxl, C, Dulak, M, Eriksson, O, Flores-Livas, J A, Garrity, K F, Genovese, L, Giannozzi, P, Giantomassi, M, Goedecker, S, Gonze, X, Grånäs, O, Gross, E K U, Gulans, A, Gygi, F, Hamann, D R, Hasnip, P J, Holzwarth, N A W, Iuşan, D, Jochym, D B, Jollet, F, Jones, D, Kresse, G, Koepernik, K, Küçükbenli, E, Kvashnin, Y O, Locht, I L M, Lubeck, S, Marsman, M, Marzari, N, Nitzsche, U, Nordström, L, Ozaki, T, Paulatto, L, Pickard, C J, Poelmans, W, Probert, M I J, Refson, K, Richter, M, Rignanese, G-M, Saha, S, Scheffler, M, Schlipf, M, Schwarz, K, Sharma, S, Tavazza, F, Thunström, P, Tkatchenko, A, Torrent, M, Vanderbilt, D, van Setten, M J, Van Speybroeck, V, Wills, J M, Yates, J R, Zhang, G-X & Cottenier, S 2016, ' Reproducibility in density functional theory calculations of solids ', Science (New York, N.Y.), vol. 351, no. 6280, pp. aad3000 . https://doi.org/10.1126/science.aad3000
Science, 351, 6280, pp. 1415-U81
Science, 2016, Vol.351(6280), pp.aad3000 [Peer Reviewed Journal]
sCIENCE

مصطلحات موضوعية: REGULAR APPROXIMATIONS, DFT, first principles, delta test, Materialkemi, 02 engineering and technology, generalized-gradient approximation, augmented-wave method, regular approximations, pseudopotentials, silicon, state, 1st-principles, crystals, science, energy, 01 natural sciences, 1st-Principles, ENERGY, Materials Chemistry, Statistical physics, Pseudopotentials, validation, [PHYS]Physics [physics], Physics, Multidisciplinary, 0104 Statistics, SCIENCE, Condensed Matter Physics, 021001 nanoscience & nanotechnology, STATE, Generalized-Gradient Approximation, Density functional theory, 0210 nano-technology, Den kondenserade materiens fysik, Theory of Condensed Matter, Augmented-Wave Method, 010402 general chemistry, AUGMENTED-WAVE METHOD, Settore FIS/03 - Fisica della Materia, Theoretical physics, Generalized gradient, Clinical Research, SILICON, Basis set, GENERALIZED-GRADIENT APPROXIMATION, Reproducibility, ta114, 1ST-PRINCIPLES, PSEUDOPOTENTIALS, 0104 chemical sciences, CRYSTALS, Formalism (philosophy of mathematics), Physics and Astronomy, numerical simulation, Pairwise comparison

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df265cd3a7016caf21d49a9b9d6fcfaa
https://doi.org/10.1126/science.aad3000

المؤلفون: Sven Lubeck

المصدر: La Houille Blanche. 7:155-160

مصطلحات موضوعية: Water Science and Technology

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::43e1a04c4d9249b8c4d0c8bee730e02a
https://doi.org/10.1051/lhb/1908048

المؤلفون: Rodrigues Pela, Ronaldo, Vona, Cecilia, Lubeck, Sven, Alex, Ben, Gonzalez Oliva, Ignacio, Draxl, Claudia

المصدر: NPJ Computational Materials; 4/18/2024, Vol. 10 Issue 1, p1-11, 11p

المساهمون: Lubeck, Sven (Sonstige beteiligte Personen)

المصدر: Lübeckiana, 1927

المساهمون: Lubeck, Sven (Sonstige beteiligte Personen)

المصدر: 1927

المؤلفون: Carbogno, Christian, Thygesen, Kristian Sommer, Bieniek, Björn, Draxl, Claudia, Ghiringhelli, Luca M., Gulans, Andris, Hofmann, Oliver T., Jacobsen, Karsten W., Lubeck, Sven, Mortensen, Jens Jørgen, Strange, Mikkel, Wruss, Elisabeth, Scheffler, Matthias

المصدر: NPJ Computational Materials; 4/19/2022, Vol. 8 Issue 1, p1-8, 8p

مصطلحات موضوعية: QUALITY control, TERNARY system, COMPUTER programming, MATERIALS science, ENERGY function