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المؤلفون: Bruce F. Milne, Micael J. T. Oliveira, Diogo A. F. Almeida
المصدر: Computational & Theoretical Chemistry
مصطلحات موضوعية: Absorption spectroscopy, chemistry.chemical_element, FOS: Physical sciences, 010402 general chemistry, Elementary charge, 01 natural sciences, Biochemistry, Bismuth, Carbide, 0103 physical sciences, Structural isomer, Cluster (physics), Physics - Atomic and Molecular Clusters, Physical and Theoretical Chemistry, 010306 general physics, Spectroscopy, Condensed Matter - Materials Science, Chemistry, Materials Science (cond-mat.mtrl-sci), Computational Physics (physics.comp-ph), Condensed Matter Physics, 0104 chemical sciences, Physical chemistry, Density functional theory, Atomic and Molecular Clusters (physics.atm-clus), Physics - Computational Physics
وصف الملف: application/pdf; application/vnd.openxmlformats-officedocument.wordprocessingml.document
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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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المؤلفون: René Jestädt, Alain Delgado, Christian Schäfer, Andrea Castro, Guillaume Le Breton, M. Lüders, Gabriel Gil, Hannes Hübener, Florian Buchholz, Adrián Gomez, Nicolas Tancogne-Dejean, Alfredo A. Correa, Sebastian T. Ohlmann, Micael J. T. Oliveira, Miguel A. L. Marques, Joaquim Jornet-Somoza, Carlos H. Borca, Markus Rampp, Angel Rubio, David A. Strubbe, Alicia Rae Welden, Iris Theophilou, F. G. Eich, Ask Hjorth Larsen, Carlo Andrea Rozzi, Umberto De Giovannini, Shunsuke A. Sato, Nicole Helbig, Johannes Flick, Heiko Appel, Irina V. Lebedeva, Silvio Pipolo, Stefano Corni, Xavier Andrade
المساهمون: European Commission, European Research Council, Simons Foundation, Department of Energy (US), German Research Foundation, University of California, Tancogne-Dejean N., Oliveira M.J.T., Andrade X., Appel H., Borca C.H., Le Breton G., Buchholz F., Castro A., Corni S., Correa A.A., De Giovannini U., Delgado A., Eich F.G., Flick J., Gil G., Gomez A., Helbig N., Hubener H., Jestadt R., Jornet-Somoza J., Larsen A.H., Lebedeva I.V., Luders M., Marques M.A.L., Ohlmann S.T., Pipolo S., Rampp M., Rozzi C.A., Strubbe D.A., Sato S.A., Schafer C., Theophilou I., Welden A., Rubio A.
المصدر: Zaguán: Repositorio Digital de la Universidad de Zaragoza
Universidad de Zaragoza
Addi. Archivo Digital para la Docencia y la Investigación
instname
Digital.CSIC. Repositorio Institucional del CSIC
The Journal of chemical physics 152 (2020). doi:10.1063/1.5142502
info:cnr-pdr/source/autori:Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Andrade, Xavier; Appel, Heiko; Borca, Carlos H.; Le Breton, Guillaume; Buchholz, Florian; Castro, Alberto; Corni, Stefano; Correa, Alfredo A.; De Giovannini, Umberto; Delgado, Alain; Bich, Florian G.; Flick, Johannes; Gil, Gabriel; Gomez, Adrian; Helbig, Nicole; Huebener, Hannes; Jestaedt, Rene; Jornet-Somoza, Joaquim; Larsen, Ask H.; Lebedeva, Irina, V; Lueders, Martin; Marques, Miguel A. L.; Ohlmann, Sebastian T.; Pipolo, Silvio; Rampp, Markus; Rozzi, Carlo A.; Strubbe, David A.; Sato, Shunsuke A.; Schaefer, Christian; Theophilou, Iris; Welden, Alicia; Rubio, Angel/titolo:Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems/doi:10.1063%2F1.5142502/rivista:The Journal of chemical physics/anno:2020/pagina_da:/pagina_a:/intervallo_pagine:/volume:152
The Journal of Chemical Physics
The Journal of chemical physics, vol 152, iss 12
Zaguán. Repositorio Digital de la Universidad de Zaragozaمصطلحات موضوعية: spectroscopy, Photon, electronic-structure calculations, Computer science, spectra, Quantum dynamics, molecular-dynamics, Complex system, General Physics and Astronomy, FOS: Physical sciences, 010402 general chemistry, spin, 01 natural sciences, Settore FIS/03 - Fisica Della Materia, Engineering, TDDFT, real-space, 0103 physical sciences, octopus, generalized gradient approximation, Physical and Theoretical Chemistry, density-functional theory, Massively parallel, Quantum, Chemical Physics, real time, 010304 chemical physics, Computational Physics (physics.comp-ph), scientific software, 0104 chemical sciences, total-energy calculations, physics.comp-ph, Physical Sciences, Chemical Sciences, polarizable continuum model, State of matter, Systems engineering, Light driven, Density functional theory, Physics - Computational Physics
وصف الملف: application/pdf; application/zip
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المساهمون: Universidade do Minho
المصدر: Repositório Científico de Acesso Aberto de Portugal
Repositório Científico de Acesso Aberto de Portugal (RCAAP)
instacron:RCAAPمصطلحات موضوعية: Work (thermodynamics), Nanotube, Materials science, Absorption spectroscopy, Ciências Naturais::Ciências Físicas, Ciências Físicas [Ciências Naturais], FOS: Physical sciences, Nanotechnology, 02 engineering and technology, Carbon nanotube, 7. Clean energy, 01 natural sciences, Molecular physics, Spectral line, law.invention, Condensed Matter::Materials Science, law, Mesoscale and Nanoscale Physics (cond-mat.mes-hall), 0103 physical sciences, Physics::Atomic and Molecular Clusters, Perpendicular, Physical and Theoretical Chemistry, 010306 general physics, Science & Technology, Condensed Matter - Mesoscale and Nanoscale Physics, Resonance, 021001 nanoscience & nanotechnology, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, General Energy, 0210 nano-technology, Visible spectrum
وصف الملف: application/pdf
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المصدر: Advances in Physics
مصطلحات موضوعية: Physics, Angular momentum, Photon, Kohn–Sham equations, 02 engineering and technology, Electron, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Laser, 01 natural sciences, law.invention, symbols.namesake, Classical mechanics, Pauli exclusion principle, law, 0103 physical sciences, symbols, Classical electromagnetism, 010306 general physics, 0210 nano-technology, Schrödinger's cat
وصف الملف: application/pdf
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المصدر: Journal of Chemical Theory and Computation. 6:3664-3670
مصطلحات موضوعية: Physics, 010304 chemical physics, 01 natural sciences, Electronic trading, Computer Science Applications, Exact results, Computational chemistry, Simple (abstract algebra), Quantum mechanics, 0103 physical sciences, Molecule, Physical and Theoretical Chemistry, Variety (universal algebra), 010306 general physics
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7On the Use of Neumann's Principle for the Calculation of the Polarizability Tensor of Nanostructures
المصدر: Digital.CSIC. Repositorio Institucional del CSIC
instnameمصطلحات موضوعية: Condensed Matter - Materials Science, Computer science, Biomedical Engineering, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Bioengineering, General Chemistry, Condensed Matter Physics, Polarizability tensor, Quantum mechanics, Network of excellence, General Materials Science, Christian ministry, Humanities
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المؤلفون: Micael J. T. Oliveira, Fernando Nogueira
المصدر: Repositório Científico de Acesso Aberto de Portugal
Repositório Científico de Acesso Aberto de Portugal (RCAAP)
instacron:RCAAPمصطلحات موضوعية: Electronic structure, Fortran, Density functional, General Physics and Astronomy, Pentium, Brute-force search, 02 engineering and technology, 01 natural sciences, Computational science, Software, Quantum mechanics, 0103 physical sciences, 010306 general physics, Eigenvalues and eigenvectors, Mathematics, computer.programming_language, Pseudo-potential, business.industry, Byte, 021001 nanoscience & nanotechnology, Identifier, Hardware and Architecture, 0210 nano-technology, business, computer, Test data
وصف الملف: aplication/PDF
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المؤلفون: Françoise Remacle, Theodoros A. Papadopoulos, Tomasz Kus, Benoît Mignolet, Matthieu J. Verstraete, Micael J. T. Oliveira
المصدر: Journal of chemical theory and computation. 11(5)
مصطلحات موضوعية: Physics, Orbital-free density functional theory, Quantum mechanics, Attosecond, Density functional theory, Benchmarking, Time-dependent density functional theory, Electron dynamics, Physical and Theoretical Chemistry, Wave function, Ultrashort pulse, Computer Science Applications
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المؤلفون: 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
المساهمون: Institut de la matière condensée et des nanosciences / Institute of Condensed Matter and Nanosciences (IMCN), Université Catholique de Louvain = Catholic University of Louvain (UCL), DAM Île-de-France (DAM/DIF), Direction des Applications Militaires (DAM), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Q MAT CESAM, Univ Liege, Theoret Mat Phys, Liège, Service de recherches de métallurgie physique (SRMP), Département des Matériaux pour le Nucléaire (DMN), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, 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), Laboratoire de Modélisation Multi-échelles des Combustibles (LM2C), Service d'Etudes de Simulation du Comportement du combustibles (SESC), Département d'Etudes des Combustibles (DEC), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Département d'Etudes des Combustibles (DEC), Universidad de Bogota Jorge Tadeo Lozano (UTADEO), Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique (CERMICS), École des Ponts ParisTech (ENPC), McMaster University [Hamilton, Ontario], ANR-10-BLAN-0425,Dinf DFT,Développement et implementation de nouvelles fonctionnelles d'échange et corrélation en théorie de la fonctionnelle de la densité (DFT).(2010), ANR-10-COSI-0005,NEWCASTLE,Calcul de Structure électronique à Très Large Échelle :Ondelettes et ordre N pour le passage à l'échelle des méthodes ab initio(2010), European Project: 646259,H2020,H2020-NMP-2014-two-stage,MOSTOPHOS(2015), 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])
المصدر: 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⟩مصطلحات موضوعية: First-principles calculation, Theoretical computer science, Computer science, Electronic-Structure Calculations, General Physics and Astronomy, 02 engineering and technology, Mean-Field Theory, 01 natural sciences, Van-Der-Waals Interactions, Computational science, Software, 0103 physical sciences, 010306 general physics, Many-Body Perturbation Theory, Electronic structure, Density Functional Theory, Temperature-Dependence, computer.programming_language, NetCDF, [PHYS]Physics [physics], Molecular-Dynamics, business.industry, Byte, Ab-Initio Calculation, computer.file_format, Python (programming language), 021001 nanoscience & nanotechnology, ABINIT, Identifier, Hardware and Architecture, Space Gaussian Pseudopotentials, Perl, Optical-Response, 0210 nano-technology, business, computer, Test data
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المؤلفون: Alán Aspuru-Guzik, Matthieu J. Verstraete, David A. Strubbe, Alejandro Varas, Umberto De Giovannini, Lorenzo Stella, Xavier Andrade, Joseba Alberdi-Rodriguez, Angel Rubio, Andrea Castro, Iris Theophilou, Micael J. T. Oliveira, Nicole Helbig, Fernando Nogueira, Miguel A. L. Marques, Ask Hjorth Larsen
المساهمون: Massachusetts Institute of Technology. Department of Materials Science and Engineering, Strubbe, David Alan, Department of Energy (US), Lawrence Berkeley National Laboratory, NVIDIA Corporation, Defense Advanced Research Projects Agency (US), National Science Foundation (US), Fonds de la Recherche Scientifique (Fédération Wallonie-Bruxelles), German Research Foundation, European Research Council, Universidad del País Vasco, European Commission, Ministerio de Economía y Competitividad (España), Eusko Jaurlaritza, Andrade X., Strubbe D., De Giovannini U., Larsen A.H., Oliveira M.J.T., Alberdi-Rodriguez J., Varas A., Theophilou I., Helbig N., Verstraete M.J., Stella L., Nogueira F., Aspuru-Guzik A., Castro A., Marques M.A.L., Rubio A.
المصدر: Royal Society of Chemistry
Physical chemistry chemical physics : PCCP, vol 17, iss 47
Andrade, X, Strubbe, D, De Giovannini, U, Larsen, A H, Oliveira, M J T, Alberdi-Rodriguez, J, Varas, A, Theophilou, I, Helbig, N, Verstraete, M J, Stella, L, Nogueira, F, Aspuru-Guzik, A, Castro, A, Marques, M A L & Rubio, A 2015, ' Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems ', Physical Chemistry Chemical Physics, vol. 17, no. 47, pp. 31371-31396 . https://doi.org/10.1039/C5CP00351B
Zaguán. Repositorio Digital de la Universidad de Zaragoza
instname
Andrade, X; Strubbe, DA; Giovannini, UD; Larsen, AH; Oliveira, MJT; Alberdi-Rodriguez, J; et al.(2016). Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems. Phys. Chem. Chem. Phys., 17, 31371-31396. doi: 10.1039/C5CP00351B. UC Merced: Retrieved from: http://www.escholarship.org/uc/item/6kj1g5qk
Physical chemistry, chemical physics 17(47), 31371-31396 (2015). doi:10.1039/C5CP00351B
Digital.CSIC. Repositorio Institucional del CSIC
Physical Chemistry Chemical Physicsمصطلحات موضوعية: Discretization, Computer science, physics.chem-ph, General Physics and Astronomy, FOS: Physical sciences, Physics and Astronomy(all), Settore FIS/03 - Fisica Della Materia, Development (topology), Engineering, TDDFT, Physics - Chemical Physics, octopus (software), Code (cryptography), Physical and Theoretical Chemistry, Quantum, Flexibility (engineering), Chemical Physics (physics.chem-ph), Chemical Physics, Computational Physics (physics.comp-ph), Grid, Optimal control, Condensed Matter - Other Condensed Matter, Computer engineering, cond-mat.other, physics.comp-ph, ddc:540, Physical Sciences, Chemical Sciences, Physics - Computational Physics, Other Condensed Matter (cond-mat.other)
وصف الملف: application/pdf
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المؤلفون: Fernando Nogueira, James J. P. Stewart, Xavier Andrade, Miguel A. L. Marques, Micael J. T. Oliveira, Angel Rubio, Joaquim Jornet-Somoza, Joseba Alberdi-Rodriguez, Bruce F. Milne
المساهمون: Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Universidade Nova de Lisboa = NOVA University Lisbon (NOVA), Institut Lumière Matière [Villeurbanne] (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Centro de Física da Universidade de Coimbra (CFisUC), Universidade de Coimbra [Coimbra], Université de Liège, Stewart Computational Chemistry, CEIT and Tecnun, Universidad de Navarra [Pamplona] (UNAV), Eusko Jaurlaritza, Ministerio de Economía y Competitividad (España), Generalitat de Catalunya, European Commission, Universidad del País Vasco, European Research Council, Fundação para a Ciência e a Tecnologia (Portugal), Donostia International Physics Center, CSIC-UPV - Centro de Física de Materiales (CFM), National Institutes of Health (US)
المصدر: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17 (40), pp.26599-26606. ⟨10.1039/c5cp03392f⟩
Digital.CSIC. Repositorio Institucional del CSIC
instname
Physical chemistry, chemical physics 17(40), 26599-26606 (2015). doi:10.1039/C5CP03392Fمصطلحات موضوعية: Chlorophyll, Models, Molecular, Optical Phenomena, Absorption spectroscopy, Color, General Physics and Astronomy, Viridiplantae, Photochemistry, Article, Spectral line, chemistry.chemical_compound, [SPI]Engineering Sciences [physics], [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, Absorption (electromagnetic radiation), ComputingMilieux_MISCELLANEOUS, [PHYS]Physics [physics], Chemistry, Time-dependent density functional theory, Chromophore, Optical phenomena, Chemical physics, ddc:540, Quantum Theory, Visible spectrum
وصف الملف: application/pdf
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المؤلفون: Esa Räsänen, Angel Rubio, Georgios M. Nikolopoulos, U. De Giovannini, Duncan J. Mowbray, D. Markellos, A. Crawford-Uranga, E. T. Karamatskos, Micael J. T. Oliveira, P. Lambropoulos, Stefan Kurth
المساهمون: Crawford-Uranga A., De Giovannini U., Rasanen E., Oliveira M.J.T., Mowbray D.J., Nikolopoulos G.M., Karamatskos E.T., Markellos D., Lambropoulos P., Kurth S., Rubio A., European Research Council, European Commission, Ministerio de Economía y Competitividad (España), Eusko Jaurlaritza, Universidad del País Vasco, Academy of Finland, Fundação para a Ciência e a Tecnologia (Portugal)
المصدر: Repositório Científico de Acesso Aberto de Portugal
Repositório Científico de Acesso Aberto de Portugal (RCAAP)
instacron:RCAAP
Digital.CSIC. Repositorio Institucional del CSIC
instnameمصطلحات موضوعية: Physics, Xray, Atomic Physics (physics.atom-ph), FOS: Physical sciences, Soft X-rays, Time-dependent density functional theory, Rate equation, Laser, Atomic and Molecular Physics, and Optics, Settore FIS/03 - Fisica Della Materia, Physics - Atomic Physics, 3. Good health, law.invention, law, Ionization, Physics::Atomic and Molecular Clusters, Density functional theory, Physics - Atomic and Molecular Clusters, Atomic physics, Physics::Chemical Physics, Adiabatic process, Wave function, Atomic and Molecular Clusters (physics.atm-clus)
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المؤلفون: John J. Rehr, Fang Liu, Fernando D. Vila, Micael J. T. Oliveira, Lianhua He, Aihui Zhou, Miguel A. L. Marques, Gian-Marco Rignanese, Geoffroy Hautier
المساهمون: Laboratory of Scientific and Engineering Computing [Beijing] (LSEC), Institute of Computational Mathematics and Scientific/Engineering Computing, Chinese Academy of Sciences [Beijing] (CAS)-Chinese Academy of Sciences [Beijing] (CAS), Central University of Finance and Economics [Beijing], European Theoretical Spectroscopy Facility, 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 Coimbra [Portugal] (UC), Institut Lumière Matière [Villeurbanne] (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), Department of Physics [Seattle], University of Washington [Seattle], UCL - SST/IMCN/NAPS - Nanoscopic Physics
المصدر: Physical Review B: Condensed Matter and Materials Physics (1998-2015)
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2014, 89 (6), pp.064305. ⟨10.1103/PhysRevB.89.064305⟩
Repositório Científico de Acesso Aberto de Portugal
Repositório Científico de Acesso Aberto de Portugal (RCAAP)
instacron:RCAAP
Physical Review B, Vol. 89, no.6, p. 064305 (2014)مصطلحات موضوعية: Physics, [PHYS]Physics [physics], Condensed Matter - Materials Science, Band gap, business.industry, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Dielectric, Condensed Matter Physics, Electronic, Optical and Magnetic Materials, Generalized gradient, [SPI]Engineering Sciences [physics], Semiconductor, [CHIM]Chemical Sciences, Statistical physics, Local-density approximation, Perturbation theory, business, Material properties, Stishovite
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المساهمون: Institut Lumière Matière [Villeurbanne] (ILM), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)
المصدر: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10, pp.5625-5629. ⟨10.1021/ct500550s⟩مصطلحات موضوعية: [PHYS]Physics [physics], Chemistry, Computer Science Applications, [SPI]Engineering Sciences [physics], Quality (physics), Ionization, [CHIM]Chemical Sciences, Density functional theory, Functional derivative, Physical and Theoretical Chemistry, Ionization energy, Atomic physics, Energy (signal processing), ComputingMilieux_MISCELLANEOUS, Energy functional
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16
المؤلفون: Fernando Nogueira, A. Arruabarrena, Angel Rubio, Joseba Alberdi-Rodriguez, Javier Muguerza, Pablo García-Risueño, Micael J. T. Oliveira
المصدر: Computational Science and Its Applications – ICCSA 2014
Lecture Notes in Computer Science
Computational Science and Its Applications – ICCSA 2014 ISBN: 9783319091464
ICCSA (4)مصطلحات موضوعية: Computer science, Scalability, octopus (software), Code (cryptography), Recent memory, Energy transformation, Parallel computing, Representation (mathematics)
وصف الملف: application/pdf
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17
المؤلفون: Pablo García-Risueño, Javier Muguerza, Michael Pippig, Angel Rubio, Xavier Andrade, A. Arruabarrena, Joseba Alberdi-Rodriguez, Micael J. T. Oliveira
المصدر: Journal of Computational Chemistry
Digital.CSIC. Repositorio Institucional del CSIC
instnameمصطلحات موضوعية: Theoretical computer science, Fast multipole method, FOS: Physical sciences, Parallel fast fourier transform, Multigrid, Poisson distribution, Computational science, symbols.namesake, Multigrid method, Computer cluster, octopus (software), Linear scale, Computer Simulation, Poisson Distribution, Charge density, Mathematics, Conjugate gradients, Parallelizable manifold, Linear scaling, Parallelization, Hartree potential, General Chemistry, Hartree, Computational Physics (physics.comp-ph), Interpolating scaling functions, Chemistry, Computational Mathematics, symbols, Quantum Theory, Poisson solver, Physics - Computational Physics, Algorithms
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18
المؤلفون: David Waroquiers, Martin Stankovski, Anna Miglio, Samuel Poncé, Micael J. T. Oliveira, Gian-Marco Rignanese, Aurélien Lherbier, Xavier Gonze, Matteo Giantomassi
مصطلحات موضوعية: Band gap, Crystalline materials, FOS: Physical sciences, 02 engineering and technology, 01 natural sciences, Many body, Condensed Matter::Materials Science, 0103 physical sciences, 010306 general physics, Wave function, Physics, Condensed Matter - Materials Science, Valence (chemistry), Condensed matter physics, business.industry, Materials Science (cond-mat.mtrl-sci), 021001 nanoscience & nanotechnology, Condensed Matter Physics, Thermal conduction, Electronic, Optical and Magnetic Materials, Condensed Matter - Other Condensed Matter, Semiconductor, Quasiparticle, 0210 nano-technology, business, Other Condensed Matter (cond-mat.other)
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19
المؤلفون: Fernando Nogueira, Gueorgui Kostov Gueorguiev, Jose R. F. Sousa, Paulo V. C. Medeiros, Micael J. T. Oliveira
مصطلحات موضوعية: Condensed Matter - Materials Science, Materials science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Time-dependent density functional theory, Molecular physics, 3. Good health, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Metal, General Energy, Transition metal, visual_art, visual_art.visual_art_medium, Physics - Atomic and Molecular Clusters, Physical and Theoretical Chemistry, Atomic and Molecular Clusters (physics.atm-clus)
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20
المؤلفون: Steven G. Louie, Javier Muguerza, David A. Strubbe, Micael J. T. Oliveira, Xavier Andrade, Joseba Alberdi-Rodriguez, Angel Rubio, Alán Aspuru-Guzik, Andrea Castro, Miguel A. L. Marques, Fernando Nogueira, A. Arruabarrena
المساهمون: Agence Nationale de la Recherche (France), National Science Foundation (US), Advanced Micro Devices, NVIDIA Corporation, Universidad del País Vasco, European Commission, Eusko Jaurlaritza, Ministerio de Economía y Competitividad (España)
المصدر: Journal of Physics: Condensed Matter
Digital.CSIC. Repositorio Institucional del CSIC
instnameمصطلحات موضوعية: Models, Molecular, Time Factors, 010304 chemical physics, Data parallelism, Computers, Molecular Conformation, Benzene, Parallel computing, Program optimization, Condensed Matter Physics, Grid, 01 natural sciences, Computer graphics, 0103 physical sciences, octopus (software), Scalability, Physics::Atomic and Molecular Clusters, Computer Graphics, Quantum Theory, General Materials Science, Instrumentation (computer programming), Physics::Chemical Physics, 010306 general physics, Massively parallel, Software