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1دورية أكاديمية
المؤلفون: Fabien Bruneval, Nike Dattani, Michiel J. van Setten
المصدر: Frontiers in Chemistry, Vol 9 (2021)
مصطلحات موضوعية: electronic structure ab initio calculations, many-body ab initio structure, ionization potential (IP), density-functional theory (DFT), Green’s function (GF), feynman diagram expansion, Chemistry, QD1-999
وصف الملف: electronic resource
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2دورية أكاديمية
المؤلفون: Kiel T. Williams, Yuan Yao, Jia Li, Li Chen, Hao Shi, Mario Motta, Chunyao Niu, Ushnish Ray, Sheng Guo, Robert J. Anderson, Junhao Li, Lan Nguyen Tran, Chia-Nan Yeh, Bastien Mussard, Sandeep Sharma, Fabien Bruneval, Mark van Schilfgaarde, George H. Booth, Garnet Kin-Lic Chan, Shiwei Zhang, Emanuel Gull, Dominika Zgid, Andrew Millis, Cyrus J. Umrigar, Lucas K. Wagner
المصدر: Physical Review X, Vol 10, Iss 1, p 011041 (2020)
وصف الملف: electronic resource
Relation: https://doaj.org/toc/2160-3308
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المؤلفون: Caroline A. McKeon, Samia M. Hamed, Fabien Bruneval, Jeffrey B. Neaton
المصدر: The Journal of chemical physics. 157(7)
مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry
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المؤلفون: Xixi Qi, Fabien Bruneval, Ivan Maliyov
المساهمون: 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, California Institute of Technology (CALTECH), GENCI-TGCC (Grant No. 2021-096018)
المصدر: Physical Review Letters
Physical Review Letters, 2022, 128 (4), pp.043401. ⟨10.1103/PhysRevLett.128.043401⟩مصطلحات موضوعية: [PHYS.NUCL]Physics [physics]/Nuclear Theory [nucl-th], Physics::Atomic and Molecular Clusters, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], General Physics and Astronomy, Physics::Atomic Physics, Nuclear Experiment
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d84e262d40bd91a37c424deda4aa2b0d
https://doi.org/10.1103/physrevlett.128.043401 -
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المساهمون: Theoretical Chemistry, AIMMS, 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, Donostia International Physics Center - DIPC (SPAIN), Donostia International Physics Center (DIPC), University of the Basque Country/Euskal Herriko Unibertsitatea (UPV/EHU)-University of the Basque Country/Euskal Herriko Unibertsitatea (UPV/EHU), MCIU/AEI/FEDER, UE (PGC2018-097529- B-100)
المصدر: Rodríguez-Mayorga, M, Mitxelena, I, Bruneval, F & Piris, M 2021, ' Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals ', Journal of chemical theory and computation, vol. 17, no. 12, pp. 7562-7574 . https://doi.org/10.1021/acs.jctc.1c00858
Journal of chemical theory and computation, 17(12), 7562-7574. American Chemical Society
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (12), pp.7562. ⟨10.1021/acs.jctc.1c00858⟩
Journal of Chemical Theory and Computation, 2021, 17 (12), pp.7562. ⟨10.1021/acs.jctc.1c00858⟩مصطلحات موضوعية: Coupling, Physics, 010304 chemical physics, Spin states, Electronic correlation, Electronic structure, 01 natural sciences, Computer Science Applications, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Atomic orbital, Quantum mechanics, 0103 physical sciences, Physics::Atomic and Molecular Clusters, Canonicalization, SDG 7 - Affordable and Clean Energy, Physics::Chemical Physics, Physical and Theoretical Chemistry, Perturbation theory, 010306 general physics, Multiplet
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المساهمون: 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, Department of Applied Physics [Aalto], Aalto University, Université Paris-Saclay, Department of Applied Physics, Aalto-yliopisto
المصدر: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17, pp.2126. ⟨10.1021/acs.jctc.0c01264⟩
Journal of Chemical Theory and Computation, 2021, 17, pp.2126. ⟨10.1021/acs.jctc.0c01264⟩مصطلحات موضوعية: Physics, Density matrix, Work (thermodynamics), 010304 chemical physics, Basis (linear algebra), Operator (physics), Reference data (financial markets), 01 natural sciences, 7. Clean energy, Computer Science Applications, Computational physics, Fock space, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, 0103 physical sciences, Physical and Theoretical Chemistry, Adiabatic process, Energy (signal processing)
وصف الملف: application/pdf
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المؤلفون: Mark van Schilfgaarde, Andrew J. Millis, George H. Booth, Li Chen, Jia Li, Bastien Mussard, Lan Nguyen Tran, Kiel T. Williams, Cyrus Umrigar, Yuan Yao, Hao Shi, Garnet Kin-Lic Chan, Junhao Li, Sheng Guo, Mario Motta, Robert J. Anderson, Lucas K. Wagner, Shiwei Zhang, Sandeep Sharma, Dominika Zgid, Fabien Bruneval, Chun-Yao Niu, Ushnish Ray, Chia-Nan Yeh, Emanuel Gull
المساهمون: Department of Physics [Illinois at Urbana-Champaign, USA], University of Illinois at Urbana-Champaign [Urbana], University of Illinois System-University of Illinois System, Laboratory of Atomic and Solid State Physics [Ithaca] (LASSP), Cornell University [New York], Department of Physics [Ann Arbor], University of Michigan [Ann Arbor], University of Michigan System-University of Michigan System, Flatiron Institute, Simons Foundation, College of William and Mary [Williamsburg] (WM), IBM Almaden Research Center [San Jose], IBM, Zhengzhou University, California Institute of Technology (CALTECH), King‘s College London, Department of Chemistry [Ann Arbor], Department of Chemistry and Biochemistry [Boulder], University of Colorado [Boulder], 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, Columbia University [New York]
المصدر: Williams, K T, Yao, Y, Li, J, Chen, L, Shi, H, Motta, M, Niu, C, Ray, U, Guo, S, Anderson, R J, Li, J, Tran, L N, Yeh, C, Mussard, B, Sharma, S, Bruneval, F, Van Schilfgaarde, M, Booth, G H, Chan, G K, Zhang, S, Gull, E, Zgid, D, Millis, A, Umrigar, C J & Wagner, L K 2020, ' Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians ', Physical Review X, vol. 10, no. 1, 011041, pp. 011041-1-011041-9 . https://doi.org/10.1103/PhysRevX.10.011041
Physical Review X
Physical Review X, 2020, 10 (1), pp.011041. ⟨10.1103/PhysRevX.10.011041⟩
Physical Review X, American Physical Society, 2020, 10, pp.011041. ⟨10.1103/PhysRevX.10.011041⟩
Physical Review X, Vol 10, Iss 1, p 011041 (2020)مصطلحات موضوعية: Condensed Matter - Materials Science, Strongly Correlated Electrons (cond-mat.str-el), 010304 chemical physics, Computer science, Physics, QC1-999, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, General Physics and Astronomy, 7. Clean energy, 01 natural sciences, Many body, Condensed Matter - Strongly Correlated Electrons, Classical mechanics, 0103 physical sciences, [PHYS.COND.CM-SCE]Physics [physics]/Condensed Matter [cond-mat]/Strongly Correlated Electrons [cond-mat.str-el], 010306 general physics
وصف الملف: application/pdf; application/vnd.ms-excel
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المؤلفون: Fabien Bruneval, Jean-Paul Crocombette, Ivan Maliyov
المساهمون: 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, HPC resources from GENCI-CINES and GENCI-TGCC (Grant No. 2020-096018)
المصدر: Physical Review B: Condensed Matter and Materials Physics (1998-2015)
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2020, 101, pp.035136. ⟨10.1103/PhysRevB.101.035136⟩
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2020, 101, pp.035136. ⟨10.1103/PhysRevB.101.035136⟩مصطلحات موضوعية: Physics, Gaussian, 02 engineering and technology, 021001 nanoscience & nanotechnology, 01 natural sciences, Computational physics, Pseudopotential, [PHYS.PHYS.PHYS-COMP-PH]Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph], symbols.namesake, Core electron, Atomic orbital, Ab initio quantum chemistry methods, 0103 physical sciences, symbols, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Stopping power (particle radiation), Density functional theory, 010306 general physics, 0210 nano-technology, Basis set
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1b819b75cec807ddef8a054a5c9a6a2c
https://hal-cea.archives-ouvertes.fr/cea-02454608 -
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المؤلفون: Marc Torrent, Nicholas A. Pike, Fabien Bruneval, Henrique Pereira Coutada Miranda, Alessandra Romero, Fabio Ricci, Matteo Giantomassi, Alexandre Martin, Xavier Gonze, Yannick Gillet, Massimiliano Stengel, Lucas Baguet, François Bottin, Francesco Naccarato, Benoit Van Troeye, Tonatiuh Rangel, Olivier Gingras, Guido Petretto, Eric Bousquet, Bernard Amadon, Damien Caliste, Cyrus E. Dreyer, D. R. Hamann, Thomas Applencourt, Guillaume Brunin, Jules Denier, Josef W. Zwanziger, Miquel Royo, Gabriel Antonius, Jordan Bieder, Matthieu J. Verstraete, Julia Wiktor, Valentin Planes, Douglas C. Allan, Gérald Jomard, F. Jollet, Sergei Prokhorenko, Gian-Marco Rignanese, Geoffroy Hautier, Michiel van Setten, Michel Côté, Philippe Ghosez, J. Bouchet
المساهمون: UCL - SST/IMCN/MODL - Modelling, West Virginia University [Morgantown], Université Catholique de Louvain = Catholic University of Louvain (UCL), European Theoretical Spectroscopy Facility (ETSF), Skolkovo Institute of Science and Technology [Moscow] (Skoltech), 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, 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), Chalmers University of Technology [Gothenburg, Sweden], National Science Foundation (US), Department of Energy (US), Fonds de la Recherche Scientifique (Fédération Wallonie-Bruxelles), Université de Liège, Communauté Française de Belgique, Fonds de Recherche Nature et Technologies (Canada), Natural Sciences and Engineering Research Council of Canada, Agence Nationale de la Recherche (France), Ministerio de Economía, Industria y Competitividad (España), Generalitat de Catalunya, European Research Council, European Commission
المصدر: The Journal of Chemical Physics, Vol. 152, no.12, p. 124102 (2020)
BASE-Bielefeld Academic Search Engine
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Journal of Chemical Physics
Journal of Chemical Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Recercat. Dipósit de la Recerca de Catalunya
instname
Digital.CSIC. Repositorio Institucional del CSIC
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
The Journal of Chemical Physicsمصطلحات موضوعية: GW approximation, Electric fields, General Physics and Astronomy, Electronic bandstructure, Electronic structure, Perturbation theory, 010402 general chemistry, 01 natural sciences, Projector augmented waves, Pseudopotential, Dielectric materials, Van der Waals forces, 0103 physical sciences, Electronic structure methods, Physical and Theoretical Chemistry, Magnetic field perturbations, GeneralLiterature_REFERENCE(e.g.,dictionaries,encyclopedias,glossaries), Physics, Strongly correlated materials, 010304 chemical physics, Anharmonicity, Many body perturbation theory, Electric field gradients, 0104 chemical sciences, ABINIT, Computational physics, Dynamical mean-field theory, Density functional perturbation theory, Magnetic fields, Raman spectroscopy, Density functional theory, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Strongly correlated material, Orbital magnetization, Van Der Waals interactions
وصف الملف: application/pdf
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المؤلفون: Jules Denier, Benoit Van Troeye, Guillaume Brunin, Miguel A. L. Marques, Yann Pouillon, Nicole Helbig, Alessandra Romero, Henrique Pereira Coutada Miranda, Alexandre Martin, William Lafargue-Dit-Hauret, Geoffroy Hautier, Jean-Michel Beuken, Michael Marcus Schmitt, Bernard Amadon, Olivier Gingras, Xavier Gonze, Kurt Lejaeghere, Cyril Martins, Gabriel Antonius, Xu He, Grégory Geneste, Nils Brouwer, Valentin Planes, Frédéric Arnardi, Jordan Bieder, Jean-Baptiste Charraud, J. Bouchet, Francesco Naccarato, Wei Chen, Yongchao Jia, F. Jollet, Kristin A. Persson, Michiel van Setten, Théo Cavignac, Marc Torrent, Fabien Bruneval, Lucas Baguet, Guido Petretto, Michel Côté, Philippe Ghosez, François Bottin, Fabio Ricci, D. R. Hamann, Josef W. Zwanziger, Yannick Gillet, Matthieu J. Verstraete, Gian-Marco Rignanese, Natalie Holzwarth, Sergei Prokhorenko, Eric Bousquet, G. Zérah, Matteo Giantomassi, Stefaan Cottenier
المساهمون: UCL - SST/IMCN/MODL - Modelling, Université Catholique de Louvain = Catholic University of Louvain (UCL), European Theoretical Spectroscopy Facility (ETSF), Skolkovo Institute of Science and Technology [Moscow] (Skoltech), 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), Université du Québec à Trois-Rivières (UQTR), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Institut de recherche pour le développement [IRD] : UR206-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Centre de Mathématiques et de Leurs Applications (CMLA), École normale supérieure - Cachan (ENS Cachan)-Centre National de la Recherche Scientifique (CNRS), CESAM RU [Liège, Belgium] (Université de 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, Université de Montréal (UdeM), Universiteit Gent = Ghent University [Belgium] (UGENT), Department of Physics and Astronomy [Piscataway], Rutgers, The State University of New Jersey [New Brunswick] (RU), Rutgers University System (Rutgers)-Rutgers University System (Rutgers), Wake Forest University, Martin-Luther-Universität Halle Wittenberg (MLU), Lawrence Berkeley National Laboratory [Berkeley] (LBNL), Universidad de Cantabria [Santander], West Virginia University [Morgantown], IMEC (IMEC), Catholic University of Leuven - Katholieke Universiteit Leuven (KU Leuven), Dalhousie University [Halifax], The Abinit team, European Project: CTM2014-5848-1R, Universiteit Gent = Ghent University (UGENT)
المصدر: Computer Physics Communications, Vol. 248, no.-, p. 107042 (2020)
Computer Physics Communications
Computer Physics Communications, Elsevier, 2020, 248, pp.107042. ⟨10.1016/j.cpc.2019.107042⟩
Computer Physics Communications, 2020, 248, pp.107042. ⟨10.1016/j.cpc.2019.107042⟩مصطلحات موضوعية: first-principles calculation, Abinit, Computer science, Many-Body perturbation theory, General Physics and Astronomy, Basis function, 01 natural sciences, 010305 fluids & plasmas, Software, 0103 physical sciences, Total energy, 010306 general physics, density functional theory, computer.programming_language, business.industry, Python (programming language), electronic structure, ABINIT, Algebra, Hardware and Architecture, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Density functional theory, Computational material science, Cohesive energy, business, computer