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1Academic Journal
المصدر: npj Computational Materials, Vol 10, Iss 1, Pp 1-12 (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
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2Academic Journal
المؤلفون: Yusuf Shaidu, Emine Küçükbenli, Ruggero Lot, Franco Pellegrini, Efthimios Kaxiras, Stefano de Gironcoli
المصدر: npj Computational Materials, Vol 7, Iss 1, Pp 1-13 (2021)
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
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3Academic Journal
المؤلفون: Craig L. Bull, Giles Flowitt-Hill, Stefano de Gironcoli, Emine Küçükbenli, Simon Parsons, Cong Huy Pham, Helen Y. Playford, Matthew G. Tucker
المصدر: IUCrJ, Vol 4, Iss 5, Pp 569-574 (2017)
مصطلحات موضوعية: amino acids, crystal structure prediction, polymorphism, neutron diffraction, phase transitions, crystallization under non-ambient conditions, Crystallography, QD901-999
وصف الملف: electronic resource
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4
المؤلفون: Valerie Hsieh, Dorri Halbertal, Nathan R. Finney, Ziyan Zhu, Eli Gerber, Michele Pizzochero, Emine Kucukbenli, Gabriel R. Schleder, Mattia Angeli, Kenji Watanabe, Takashi Taniguchi, Eun-Ah Kim, Efthimios Kaxiras, James Hone, Cory R. Dean, D. N. Basov
مصطلحات موضوعية: Condensed Matter - Materials Science, Condensed Matter - Mesoscale and Nanoscale Physics, Mechanical Engineering, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Materials Science, Bioengineering, General Chemistry, Condensed Matter Physics
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5
المؤلفون: Franco Pellegrini, Yusuf Shaidu, Ruggero Lot, Stefano de Gironcoli, Efthimios Kaxiras, Emine Kucukbenli
المصدر: npj Computational Materials, Vol 7, Iss 1, Pp 1-13 (2021)
npj Computational Materialsمصطلحات موضوعية: Computer science, FOS: Physical sciences, Interatomic potential, 02 engineering and technology, 01 natural sciences, Settore FIS/03 - Fisica della Materia, law.invention, QA76.75-76.765, law, 0103 physical sciences, General Materials Science, Computer software, 010306 general physics, Materials of engineering and construction. Mechanics of materials, Condensed Matter - Materials Science, Artificial neural network, Graphene, Materials Science (cond-mat.mtrl-sci), Construct (python library), 021001 nanoscience & nanotechnology, Computer Science Applications, Crystal structure prediction, Range (mathematics), Mechanics of Materials, Modeling and Simulation, Potential energy surface, TA401-492, 0210 nano-technology, Biological system, Energy (signal processing)
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6
المؤلفون: 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
المساهمون: European Commission, National Science Foundation (US), Engineering and Physical Sciences Research Council (UK), Ministerio de Ciencia, Innovación y Universidades (España), Agencia Estatal de Investigación (España), Ministerio de Economía y Competitividad (España), European Cooperation in Science and Technology, Barcelona Supercomputing Center, Artacho, Emilio [0000-0001-9357-1547], Payne, Michael [0000-0002-5250-8549], Apollo - University of Cambridge Repository
المصدر: 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
UPCommons. Portal del coneixement obert de la UPC
Universitat Politècnica de Catalunya (UPC)
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
Digital.CSIC. Repositorio Institucional del CSIC
instname
The journal of chemical physics 153(2), 024117-(2020). doi:10.1063/5.0012901مصطلحات موضوعية: computational condensed-matter physics, Computer science, General Physics and Astronomy, simulation software, computer.software_genre, DFT, 01 natural sciences, 09 Engineering, Software, Engineering, plane-wave, Computational science and engineering, implementation, media_common, AB-INITIO, Condensed Matter - Materials Science, 02 Physical Sciences, 010304 chemical physics, tool, Computational Physics (physics.comp-ph), cond-mat.mtrl-sci, Networking and Information Technology R&D, Open-source libraries, Physical Sciences, CECAM (the European Centre for Atomic and Molecular Calculations), Electronic Structure Library (ESL), Modular software, 03 Chemical Sciences, Physics - Computational Physics, media_common.quotation_subject, FOS: Physical sciences, Settore FIS/03 - Fisica della Materia, electronic structure methods, 0103 physical sciences, Open source library, Code (cryptography), ddc:530, Physical and Theoretical Chemistry, density-functional theory, 010306 general physics, long-range interactions, Informàtica::Arquitectura de computadors [Àrees temàtiques de la UPC], density functional theory, Software engineering, Chemical Physics, business.industry, exchange, Materials Science (cond-mat.mtrl-sci), package, Modular design, Modular programming, Computer hardware architecture, software scientifico, Interdependence, physics.comp-ph, Paradigm shift, Chemical Sciences, Compiler, Enginyeria de programari, business, computer, Coding (social sciences)
وصف الملف: application/pdf
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7Academic Journal
المؤلفون: Emine Kucukbenli, Prof Stefano De Gironcoli
المساهمون: The Pennsylvania State University CiteSeerX Archives
المصدر: http://www.sissa.it/cm/thesis/2011/kucukbenli.pdf.
وصف الملف: application/pdf
Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.381.6460; http://www.sissa.it/cm/thesis/2011/kucukbenli.pdf
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8
المؤلفون: Qing-Jie Li, Ju Li, Emine Kucukbenli, Boris Khaykovich, Stephen T. Lam, Efthimios Kaxiras
المصدر: Cell Reports Physical Science. 2:100359
مصطلحات موضوعية: Quantitative Biology::Biomolecules, Materials science, Artificial neural network, business.industry, General Engineering, Ab initio, General Physics and Astronomy, Interatomic potential, General Chemistry, Solar energy, Condensed Matter::Soft Condensed Matter, Condensed Matter::Materials Science, chemistry.chemical_compound, General Energy, chemistry, Chemical physics, Ionic liquid, Physics::Atomic and Molecular Clusters, General Materials Science, Density functional theory, Molten salt, business, Quantum
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9
المؤلفون: Yusuf Shaidu, Ruggero Lot, Emine Kucukbenli, Franco Pellegrini
المصدر: Computer Physics Communications
مصطلحات موضوعية: Condensed Matter - Materials Science, Network architecture, Radial basis function network, Artificial neural network, business.industry, Deep learning, Parallel algorithm, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Physics and Astronomy, Computational Physics (physics.comp-ph), Python (programming language), Network layer, 01 natural sciences, 010305 fluids & plasmas, Computational science, Software, Hardware and Architecture, 0103 physical sciences, Artificial intelligence, 010306 general physics, business, Physics - Computational Physics, computer, computer.programming_language
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10
المؤلفون: Yusuf Shaidu, Stefano de Gironcoli, Emine Kucukbenli
المصدر: The Journal of Physical Chemistry C
مصطلحات موضوعية: Materials science, Monte Carlo method, chemistry.chemical_element, 02 engineering and technology, 01 natural sciences, 7. Clean energy, Electronic, Optical and Magnetic Materials, Energy (all), Physical and Theoretical Chemistry, Surfaces, Coatings and Films, law.invention, Settore FIS/03 - Fisica della Materia, Coatings and Films, symbols.namesake, Adsorption, law, 0103 physical sciences, Electronic, Physics::Atomic and Molecular Clusters, Optical and Magnetic Materials, Physics::Chemical Physics, 010306 general physics, Graphene, 021001 nanoscience & nanotechnology, Anode, Surfaces, General Energy, chemistry, Chemical physics, symbols, Lithium, Density functional theory, van der Waals force, 0210 nano-technology, Cluster expansion
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11
المؤلفون: Martin Schlipf, Mitsuaki Kawamura, Emine Kucukbenli, M. Marsili, Matteo Cococcioni, Matteo Calandra, Xifan Wu, Huy-Viet Nguyen, Feliciano Giustino, Oliviero Andreussi, Guido Fratesi, Iurii Timrov, Paolo Giannozzi, Alexander Smogunov, Carlo Cavazzoni, Thomas Brumme, Tommaso Gorni, Nicola Marzari, Lorenzo Paulatto, Roberto Car, Giorgia Fugallo, Junteng Jia, Dario Rocca, Ngoc Linh Nguyen, Nicola Colonna, A. Dal Corso, Ivan Carnimeo, Anton Kokalj, Stefano Baroni, Alberto Otero-de-la-Roza, Uwe Gerstmann, Ari P. Seitsonen, Timo Thonhauser, M. Buongiorno Nardelli, Ralph Gebauer, Riccardo Sabatini, Samuel Poncé, Pietro Delugas, Oana Bunau, Francesco Mauri, Hsin-Yu Ko, Michele Lazzeri, Nathalie Vast, Andrea Ferretti, Robert A. DiStasio, Biswajit Santra, S. de Gironcoli, Paolo Umari, Andrea Floris, Davide Ceresoli
المساهمون: Università degli Studi di Udine - University of Udine [Italie], Ecole Polytechnique Fédérale de Lausanne (EPFL), Universität Leipzig [Leipzig], Institut de minéralogie et de physique des milieux condensés (IMPMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-IPG PARIS-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS), University of North Texas (UNT), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de recherche pour le développement [IRD] : UR206-Muséum national d'Histoire naturelle (MNHN)-Centre National de la Recherche Scientifique (CNRS), Princeton Environmental Institute [Princeton University] (PEI), Princeton University, CINECA [Bologna], CNR, ISTM, Ist Sci & Tecnol Mol, I-20133 Milan, Italy, SISSA MathLab [Trieste], CNR-IOM DEMOCRITOS, Scuola Internazionale Superiore di Studi Avanzati / International School for Advanced Studies (SISSA / ISAS), Cornell University [New York], Centro S3, Istituto Nanoscienze [Modena] (CNR NANO), Computational Physics Group, School of Mathematics and Physics, University of Lincoln, ., Computational Physics Group, School of Mathematics and Physics, University of Lincoln, Dipartimento di Fisica (Milano), Università degli Studi di Milano [Milano] (UNIMI), ETSF, Palaiseau, France, affiliation inconnue, Abdus Salam International Centre for Theoretical Physics [Trieste] (ICTP), University of Paderborn, Department of Materials, University of Oxford [Oxford], Department of Advanced Materials Science, University of Tokyo, Kashiwa, Chiba 277-8561, Japan., Department of Physical and Organic Chemistry, Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia, INAF - Osservatorio Astronomico di Padova (OAPD), Istituto Nazionale di Astrofisica (INAF), Dipartimento di Fisica [Roma], Università degli Studi di Roma Tor Vergata [Roma], Department of Chemistry [Okanagan] (UBC Chemistry), University of British Columbia (UBC), Department of Materials, Oxford, University of Oxford [Oxford]-University of Oxford [Oxford], Université de Lorraine (UL), Orionis Biosciences, Department of Materials, University of Oxford, Institut für Chemie [Zürich], Universität Zürich [Zürich] = University of Zurich (UZH), Groupe Modélisation et Théorie (GMT), Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Service de physique de l'état condensé (SPEC - UMR3680), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), ÉcolePolytechniqueFédérale de Lausanne (EPFL), School of Architecture, Civil and Environmental, Wake Forest School of Medicine [Winston-Salem], Wake Forest Baptist Medical Center, Laboratoire des Solides Irradiés (LSI), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-École polytechnique (X), Department of Physics, Temple University, Philadelphia, USA (TEMPLE UNIVERSITY), Department of Physics, Temple University [Philadelphia], Pennsylvania Commonwealth System of Higher Education (PCSHE)-Pennsylvania Commonwealth System of Higher Education (PCSHE)-Temple University [Philadelphia], Pennsylvania Commonwealth System of Higher Education (PCSHE)-Pennsylvania Commonwealth System of Higher Education (PCSHE), Institute of Geophysics (Vietnamese Academy of Science and Technology ), European Project: 676598,H2020,H2020-EINFRA-2015-1,MaX(2015), European Project: 676531,H2020,H2020-EINFRA-2015-1,E-CAM(2015), Universität Leipzig, Université Pierre et Marie Curie - Paris 6 (UPMC)-Université Paris Diderot - Paris 7 (UPD7)-Institut de Physique du Globe de Paris (IPG Paris)-Centre National de la Recherche Scientifique (CNRS), 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), Università degli Studi di Milano = University of Milan (UNIMI), University of Oxford, University of Oxford-University of Oxford, Service de physique de l'état condensé (SPEC - UMR3680), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (IRAMIS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-École polytechnique (X)-Centre National de la Recherche Scientifique (CNRS)
المصدر: Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter, IOP Publishing, 2017, 29, pp.465901. ⟨10.1088/1361-648X/aa8f79⟩
Journal of Physics: Condensed Matter, 2017, 29, pp.465901. ⟨10.1088/1361-648X/aa8f79⟩
Journal of physics. Condensed matter (Online) 29 (2017): 465901-1–465901-30. doi:10.1088/1361-648X/aa8f79
info:cnr-pdr/source/autori:Giannozzi P.; Andreussi O.; Brumme T.; Bunau O.; Buongiorno Nardelli M.; Calandra M.; Car R.; Cavazzoni C.; Ceresoli D.; Cococcioni M.; Colonna N.; Carnimeo I.; Dal Corso A.; De Gironcoli S.; Delugas P.; Distasio R.A.; Ferretti A.; Floris A.; Fratesi G.; Fugallo G.; Gebauer R.; Gerstmann U.; Giustino F.; Gorni T.; Jia J.; Kawamura M.; Ko H.-Y.; Kokalj A.; Kücükbenli E.; Lazzeri M.; Marsili M.; Marzari N.; Mauri F.; Nguyen N.L.; Nguyen, H.-V.; Otero-De-La-Roza A.; Paulatto L.; Poncé S.; Rocca D.; Sabatini R.; Santra B.; Schlipf M.; Seitsonen A.P.; Smogunov A.; Timrov I.; Thonhauser T.; Umari P.; Vast N.; Wu X.a; Baroni, S./titolo:Advanced capabilities for materials modelling with Quantum ESPRESSO/doi:10.1088%2F1361-648X%2Faa8f79/rivista:Journal of physics. Condensed matter (Online)/anno:2017/pagina_da:465901-1/pagina_a:465901-30/intervallo_pagine:465901-1–465901-30/volume:29مصطلحات موضوعية: density-functional perturbation theory, density-functional theory, frst-principles simulations, many-body perturbation theory, Materials Science (all), Condensed Matter Physics, Interoperability, 02 engineering and technology, molecular-dynamics simulation, DFT, 01 natural sciences, functional-perturbation theory, F321 Solid state Physics, F342 Quantum Mechanics, Software, augmented-wave, General Materials Science, Density-functional theory, first-principles simulations, generalized gradient approximation, localized wannier functions, inhomogeneous electron-gas, ab-initio calculation, method, tight-binding bands, greens function, atomic environment, Quantum, [PHYS]Physics [physics], Condensed Matter - Materials Science, Suite, rst-principles simulations, 021001 nanoscience & nanotechnology, Variety (cybernetics), Computer engineering, Density-Functional Perturbation Theory, Density-Functional Theory, First-principles simulations, Many-body Perturbation Theory, F320 Chemical Physics, 0210 nano-technology, Materials science, F300 Physics, FOS: Physical sciences, Settore FIS/03 - Fisica della Materia, 0103 physical sciences, F200 Materials Science, 010306 general physics, business.industry, Materials Science (cond-mat.mtrl-sci), Quantum ESPRESSO, Modular programming, F100 Chemistry, F343 Computational Physics, Perturbation theory (quantum mechanics), business
وصف الملف: application/pdf
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12
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]
sCIENCEمصطلحات 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
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المصدر: Physical Review B 93 (2016). doi:10.1103/PhysRevB.93.235120
info:cnr-pdr/source/autori:Sabatini, Riccardo; Kucukbenli, Emine; Cong Huy Pham; de Gironcoli, Stefano/titolo:Phonons in nonlocal van derWaals density functional theory/doi:10.1103%2FPhysRevB.93.235120/rivista:Physical Review B/anno:2016/pagina_da:/pagina_a:/intervallo_pagine:/volume:93مصطلحات موضوعية: Physics, Lattice dynamics, Phonon, vdW, Van der Waals surface, Van der Waals strain, phonons, 02 engineering and technology, 021001 nanoscience & nanotechnology, 01 natural sciences, DFT, Settore FIS/03 - Fisica della Materia, symbols.namesake, Quantum mechanics, 0103 physical sciences, symbols, Van der Waals radius, Density functional theory, Local-density approximation, van der Waals force, 010306 general physics, 0210 nano-technology
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المصدر: Physical Review B. 84
مصطلحات موضوعية: Physics, Solid-state nuclear magnetic resonance, Condensed matter physics, Ab initio quantum chemistry methods, Chemical shift, Coordination number, Mössbauer spectroscopy, Thermodynamics, Density functional theory, Condensed Matter Physics, Spectral line, Electronic, Optical and Magnetic Materials, Bar (unit)
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المصدر: Journal of physics. Condensed matter
24 (2012). doi:10.1088/0953-8984/24/42/424209
info:cnr-pdr/source/autori:Sabatini, Riccardo; Kuecuekbenli, Emine; Kolb, Brian; Thonhauser, T.; de Gironcoli, Stefano/titolo:Structural evolution of amino acid crystals under stress from a non-empirical density functional/doi:10.1088%2F0953-8984%2F24%2F42%2F424209/rivista:Journal of physics. Condensed matter (Print)/anno:2012/pagina_da:/pagina_a:/intervallo_pagine:/volume:24مصطلحات موضوعية: Models, Molecular, Phase transition, Alanine, Condensed matter physics, Chemistry, Cauchy stress tensor, Intermolecular force, Glycine, Thermodynamics, Electronic structure, Crystal structure, Crystallography, X-Ray, Condensed Matter Physics, Crystal, symbols.namesake, symbols, Quantum Theory, General Materials Science, Density functional theory, van der Waals force
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المؤلفون: Sandra S.X. Chiaro, Ary R. Ferreira, Alexandre A. Leitão, Stefano de Gironcoli, Elena Konstantinova, Emine Kucukbenli, Wladmir F. Souza
المصدر: Chemical physics
423 (2013): 62–72. doi:10.1016/j.chemphys.2013.06.024
info:cnr-pdr/source/autori:Ferreira, Ary R.; Kuecuekbenli, Emine; de Gironcoli, Stefano; Souza, Wladmir F.; Chiaro, Sandra Shirley X.; Konstantinova, Elena; Leitao, Alexandre A./titolo:Structural models of activated gamma-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations/doi:10.1016%2Fj.chemphys.2013.06.024/rivista:Chemical physics (Print)/anno:2013/pagina_da:62/pagina_a:72/intervallo_pagine:62–72/volume:423مصطلحات موضوعية: Chemistry, Ultra-high vacuum, Oxide, General Physics and Astronomy, Thermodynamics, Activation, Thermal treatment, gamma-Alumina, Surfaces, MAS NMR, Gibbs free energy, Settore FIS/03 - Fisica della Materia, symbols.namesake, chemistry.chemical_compound, Adsorption, Ab initio quantum chemistry methods, Metastability, symbols, Physical chemistry, Reactivity (chemistry), Physical and Theoretical Chemistry
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