المؤلفون: Kokott, Sebastian, Merz, Florian, Yao, Yi, Carbogno, Christian, Rossi, Mariana, Havu, Ville, Rampp, Markus, Scheffler, Matthias, Blum, Volker

المصدر: J. Chem. Phys. 161, 024112 (2024)

مصطلحات موضوعية: Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2403.10343

المؤلفون: Bauer, Stefan, Benner, Peter, Bereau, Tristan, Blum, Volker, Boley, Mario, Carbogno, Christian, Catlow, C. Richard A., Dehm, Gerhard, Eibl, Sebastian, Ernstorfer, Ralph, Fekete, Ádám, Foppa, Lucas, Fratzl, Peter, Freysoldt, Christoph, Gault, Baptiste, Ghiringhelli, Luca M., Giri, Sajal K., Gladyshev, Anton, Goyal, Pawan, Hattrick-Simpers, Jason, Kabalan, Lara, Karpov, Petr, Khorrami, Mohammad S., Koch, Christoph, Kokott, Sebastian, Kosch, Thomas, Kowalec, Igor, Kremer, Kurt, Leitherer, Andreas, Li, Yue, Liebscher, Christian H., Logsdail, Andrew J., Lu, Zhongwei, Luong, Felix, Marek, Andreas, Merz, Florian, Mianroodi, Jaber R., Neugebauer, Jörg, Pei, Zongrui, Purcell, Thomas A. R., Raabe, Dierk, Rampp, Markus, Rossi, Mariana, Rost, Jan-Michael, Saal, James, Saalmann, Ulf, Sasidhar, Kasturi Narasimha, Saxena, Alaukik, Sbailò, Luigi, Scheidgen, Markus, Schloz, Marcel, Schmidt, Daniel F., Teshuva, Simon, Trunschke, Annette, Wei, Ye, Weikum, Gerhard, Xian, R. Patrick, Yao, Yi, Yin, Junqi, Zhao, Meng, Scheffler, Matthias

مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Data Analysis, Statistics and Probability

URL الوصول: http://arxiv.org/abs/2402.10932

المؤلفون: Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R., Buccheri, Alexander, Chelikowsky, James R., Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gulans, Andris, Gygi, François, Herbert, John M., Kokott, Sebastian, Kühne, Thomas D., Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E., Plessl, Christian, Ratcliff, Laura E., Richard, Ryan M., Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L., Xu, Qimen, Yu, Victor W. -Z., Perez, Danny

مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Computational Physics

URL الوصول: http://arxiv.org/abs/2209.12747

المؤلفون: Blum, Volker, Rossi, Mariana, Kokott, Sebastian, Scheffler, Matthias

مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Computational Physics

URL الوصول: http://arxiv.org/abs/2208.12335

المؤلفون: Kokott, Sebastian, Merz, Florian, Yao, Yi, Carbogno, Christian, Rossi, Mariana, Havu, Ville, Rampp, Markus, Scheffler, Matthias, Blum, Volker

المصدر: Journal of Chemical Physics; 7/14/2024, Vol. 161 Issue 2, p1-17, 17p

مصطلحات موضوعية: DENSITY functionals, CENTRAL processing units, CHEMICAL systems, ICE crystals, ATOMS

المؤلفون: 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, Luders, 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

مصطلحات موضوعية: Condensed Matter - Materials Science, Physics - Computational Physics

URL الوصول: http://arxiv.org/abs/2005.05756

المؤلفون: Janke, Svenja M., Rossi, Mariana, Levchenko, Sergey V., Kokott, Sebastian, Scheffler, Matthias, Blum, Volker

مصطلحات موضوعية: Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/2004.02617

المؤلفون: Kokott, Sebastian

Thesis Advisors: Scheffler, Matthias, Draxl, Claudia, Erhart, Paul

مصطلحات موضوعية: Dichtefunktionaltheorie, Polaron, Elektron-Phonon-Wechselwirkung, ab initio Simulation, density functional theory, polaron, electron-phonon interaction, ab initio simulation, 530 Physik, UP 3725, ddc:530

وصف الملف: application/pdf

الاتاحة: http://edoc.hu-berlin.de/18452/20307

المؤلفون: Oliveira, Micael JT, Papior, Nick, Pouillon, Yann, Blum, Volker, Artacho, Emilio, Caliste, Damien, Corsetti, Fabiano, de Gironcoli, Stefano, Elena, Alin M, García, Alberto, García-Suárez, Víctor M, Genovese, Luigi, Huhn, William P, Huhs, Georg, Kokott, Sebastian, Küçükbenli, Emine, Larsen, Ask H, Lazzaro, Alfio, Lebedeva, Irina V, Li, Yingzhou, López-Durán, David, López-Tarifa, Pablo, Lüders, Martin, Marques, Miguel AL, Minar, Jan, Mohr, Stephan, Mostofi, Arash A, O’Cais, Alan, Payne, Mike C, Ruh, Thomas, Smith, Daniel GA, Soler, José M, Strubbe, David A, Tancogne-Dejean, Nicolas, Tildesley, Dominic, Torrent, Marc, Yu, Victor Wen-zhe

المصدر: The Journal of Chemical Physics. 153(2)

مصطلحات موضوعية: Networking and Information Technology R&D (NITRD), cond-mat.mtrl-sci, physics.comp-ph, Physical Sciences, Chemical Sciences, Engineering, Chemical Physics

وصف الملف: application/pdf

URL الوصول: https://escholarship.org/uc/item/7m5193tm

المؤلفون: Kokott, Sebastian, Levchenko, Sergey V, Rinke, Patrick, Scheffler, Matthias

مصطلحات موضوعية: Condensed Matter - Materials Science

URL الوصول: http://arxiv.org/abs/1710.03722

المؤلفون: Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R, Buccheri, Alexander, Chelikowsky, James R, Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gygi, François, Gulans, Andris, Herbert, John M, Kokott, Sebastian, Kühne, Thomas D, Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E, Plessl, Christian, Ratcliff, Laura E, Richard, Ryan M, Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L, Xu, Qimen, Yu, Victor W-Z, Perez, D

المساهمون: UCL - SST/IMCN/MODL - Modelling

المصدر: Modelling and Simulation in Materials Science and Engineering, Vol. 31, no.6, p. 063301 (2023)

مصطلحات موضوعية: Computer Science Applications, Mechanics of Materials, Condensed Matter Physics, General Materials Science, Modeling and Simulation

Relation: boreal:284101; http://hdl.handle.net/2078.1/284101; urn:ISSN:0965-0393; urn:EISSN:1361-651X

الاتاحة: http://hdl.handle.net/2078.1/284101
https://doi.org/10.1088/1361-651x/acdf06

المؤلفون: Lu, Haipeng, Koknat, Gabrielle, Yao, Yi, Hao, Ji, Qin, Xixi, Xiao, Chuanxiao, Song, Ruyi, Merz, Florian, Rampp, Markus, Kokott, Sebastian, Carbogno, Christian, Li, Tianyang, Teeter, Glenn, Scheffler, Matthias, Berry, Joseph J., Mitzi, David B., Blackburn, Jeffrey L., Blum, Volker, Beard, Matthew C.

المساهمون: Center for Hybrid Organic Inorganic Semiconductors for Energy, Energy Frontier Research Center, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy, National Science Foundation, National Energy Research Scientific Computing Center, National Renewable Energy Laboratory, Extreme Science and Engineering Discovery Environment, Texas Advanced Computing Center, Office of Science User Facility, Department of Energy's Office of Energy Efficiency and Renewable Energy

المصدر: PRX Energy ; volume 2, issue 2 ; ISSN 2768-5608

الاتاحة: http://dx.doi.org/10.1103/prxenergy.2.023010
https://link.aps.org/article/10.1103/PRXEnergy.2.023010
http://harvest.aps.org/v2/journals/articles/10.1103/PRXEnergy.2.023010/fulltext

المؤلفون: Blum, Volker, Lin, Lin, Lu, Jianfeng, Yang, Chao, Vazquez-Mayagoitia, Alvaro, Campos, Carmen, Dawson, William, Ehlert, Sebastian, Garcia, Alberto, Havu, Ville, Hourahine, Ben, Huhn, William P., Jacquelin, Matthias, Jia, Weile, Keceli, Murat, Kokott, Sebastian, Laasner, Raul, Li, Yingzhou, Moussa, Jonathan, Roman, Jose E., Song, Ruyi, Yu, Victor Wen-zhe, Yao, Yi

Relation: https://zenodo.org/communities/cssi2022; https://doi.org/10.5281/zenodo.6859302; https://doi.org/10.5281/zenodo.6859303; oai:zenodo.org:6859303

الاتاحة: https://doi.org/10.5281/zenodo.6859303

المؤلفون: Tantardini, Christian, Kokott, Sebastian, Gonze, Xavier, Levchenko, Sergey V., Saidi, Wissam A.

المساهمون: UCL - SST/IMCN/MODL - Modelling

المصدر: Applied Materials Today, Vol. 26, no.-, p. 101380 (2022)

مصطلحات موضوعية: General Materials Science

Relation: boreal:269453; http://hdl.handle.net/2078.1/269453; urn:ISSN:2352-9407

الاتاحة: http://hdl.handle.net/2078.1/269453
https://doi.org/10.1016/j.apmt.2022.101380

المؤلفون: Scheffler, Matthias, Bauer, Stefan, Benner, Peter, Bereau, Tristan, Blum, Volker, Boley, Mario, Carbogno, Christian, Catlow, C. Richard A., Dehm, Gerhard, Eibl, Sebastian, Ernstorfer, Ralph, Fekete, Ádám, Foppa, Lucas, Fratzl, Peter, Freysoldt, Christoph, Gault, Baptiste, Ghiringhelli, Luca M., Giri, Sajal K., Gladyshev, Anton, Goyal, Pawan, Hattrick-Simpers, Jason, Kabalan, Lara, Karpov, Petr, Khorrami, Mohammad S., Koch, Christoph, Kokott, Sebastian, Kosch, Thomas, Kowalec, Igor, Kremer, Kurt, Leitherer, Andreas, Li, Yue, Liebscher, Christian H., Logsdail, Andrew J., Lu, Zhongwei, Luong, Felix, Marek, Andreas, Merz, Florian, Mianroodi, Jaber R., Neugebauer, Jörg, Purcell, Thomas A. R., Raabe, Dierk, Rampp, Markus, Rossi, Mariana, Rost, Jan-Michael, Saalmann, Ulf, Saxena, Alaukik, Sbailò, Luigi, Scheidgen, Markus, Schloz, Marcel, Schmidt, Daniel F.

الاتاحة: http://dx.doi.org/10.26434/chemrxiv-2024-m9sk0-v2
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/65d718fc66c13817293b97cd/original/roadmap-on-data-centric-materials-science.pdf

المؤلفون: UCL - SST/IMCN/MODL - Modelling, Tantardini, Christian, Kokott, Sebastian, Gonze, Xavier, Levchenko, Sergey V., Saidi, Wissam A.

المصدر: Applied Materials Today, Vol. 26, no.-, p. 101380 (2022)

مصطلحات الفهرس: General Materials Science, info:eu-repo/semantics/article

URL: http://hdl.handle.net/2078.1/269453

المؤلفون: Janke, Svenja M, Rossi, Mariana, Levchenko, Sergey V, Kokott, Sebastian, Scheffler, Matthias, Blum, Volker

المصدر: Electronic structure 2(3), 035002 (2020). doi:10.1088/2516-1075/ab9bb5

مصطلحات موضوعية: info:eu-repo/classification/ddc/621.3

جغرافية الموضوع: DE

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000605751800004; info:eu-repo/semantics/altIdentifier/issn/2516-1075; https://bib-pubdb1.desy.de/record/472050; https://bib-pubdb1.desy.de/search?p=id:%22PUBDB-2021-04817%22

الاتاحة: https://bib-pubdb1.desy.de/record/472050
https://bib-pubdb1.desy.de/search?p=id:%22PUBDB-2021-04817%22

المؤلفون: 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, Oliveira, Micael J. T., Papior, Nick, Pouillon, Yann, Blum, Volker, Artacho, Emilio, Caliste, Damien, Corsetti, Fabiano, Gironcoli, S. de, Elena, Alin Marin, García Arribas, Alberto, García-Suárez, Víctor M., Genovese, Luigi, Huhn, William P., Huhs, Georg, Kokott, Sebastian, Küçükbenli, Emine, Larsen, Ask Hjorth, Lazzaro, A., Lebedeva, Irina, Li, Yingzhou, López-Durán, David, López-Tarifa, Pablo, Lüders, 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, Josep M., Strubbe, David A., Tancogne-Dejean, Nicolas, Tildesley, Dominic, Torrent, Marc, Yu, Victor Wen-zhe

مصطلحات الفهرس: artículo

URL: http://hdl.handle.net/10261/224974
Postprint
http://dx.doi.org/10.1063/5.0012901
Sí
info:eu-repo/grantAgreement/EC/H2020/676531
info:eu-repo/grantAgreement/EC/H2020/824143
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-096955-B-C42
PGC2018-096955-B-C42/AEI/10.13039/501100011033
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2015-64886-C5

المؤلفون: Oliveira, Micael J.T., Papior, Nick, Pouillon, Yann, Blum, Volker, Artacho, Emilio, Caliste, Damien, Corsetti, Fabiano, de Gironcoli, Stefano, Elena, Alin M., García, Alberto, García-Suárez, Víctor M., Genovese, Luigi, Huhn, William P., Huhs, Georg, Kokott, Sebastian, Küçükbenli, Emine, Larsen, Ask H., Lazzaro, Alfio, Lebedeva, Irina V., Li, Yingzhou, López-Durán, David, López-Tarifa, Pablo, Lüders, 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, José M., Strubbe, David A., Tancogne-Dejean, Nicolas, Tildesley, Dominic, Torrent, Marc, Yu, Victor Wen Zhe

المصدر: 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 .

مصطلحات الفهرس: article

URL: https://orbit.dtu.dk/en/publications/9c78ffef-4e2d-4624-a295-a8a992e49e52
https://doi.org/10.1063/5.0012901
https://backend.orbit.dtu.dk/ws/files/217678781/5.0012901.pdf

المؤلفون: Barcelona Supercomputing Center, Oliveira, Micael J.T., Papior, Nick, Pouillon, Yann, Blum, Volker, Artacho, Emilio, Caliste, Damien, Corsetti, Fabiano, Gironcoli, Stefano, de, Elena, Alin M., García, Alberto, García-Suárez, Víctor M., Genovese, Luigi, Huhn, William P., Huhs, Georg, Kokott, Sebastian, Küçükbenli, Emine, Larsen, Ask H., Lazzaro, Alfio, Lebedeva, Irina V., Li, Yingzhou, López-Durán, David, López-Tarifa, Pablo, Lüders, 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, José M., Strubbe, David A., Tancogne-Dejean, Nicolas, Tildesley, Dominic, Torrent, Marc, Wen-zhe Yu, Victor

مصطلحات الفهرس: Àrees temàtiques de la UPC::Informàtica::Arquitectura de computadors, Software engineering, Open source library, Computational science and engineering, Modular programming, Electronic Structure Library (ESL), CECAM (the European Centre for Atomic and Molecular Calculations), Open-source libraries, Modular software, Computer hardware architecture, Enginyeria de programari, Article

URL: http://hdl.handle.net/2117/328241
https://aip.scitation.org/doi/10.1063/5.0012901
https://aip.scitation.org/doi/10.1063/5.0012901
info:eu-repo/grantAgreement/EC/H2020/824143/EU/MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design/MaX