Deliverables
First report on code profiling and bottleneck identification, structured plan of forward activities.
Second report on software architecture and implementation planning, including revisions with respect to D1.1.
First report on the activity of High-Level Support services (first year).
First report on verification and validation of codes and on the data analytics pilots.
Second report on code profiling and bottleneck identification.
First report on Training and Education. Report on the education and training activities, including data on users participation and involvement (months 1-18), as well as updated Training and Education programme.
Training and Education Programme. Structured plan of the MAX offer on education and training services addressed to new generation of developers and academic and industrial users. Development of a specific section of the CoE portal dedicated to Education and Training, giving access to the available offer and learning materials, including videolectures.
Reviewed co-design methodology, and detailed list of actions for the co-design cycle.
Impact Assessment Report, mid-term version. This report tracks the impact assessment of the overall project, particularly in terms of engagement from all stakeholders
MaX Communication & dissemination Strategy & Stakeholder Engagement Plan. Report describing the strategy to motivate and effectively engage all stakeholders, with the expected figures.
Report on the deployment of the MaX Demonstrators and feedback to WP1-5.
First report on workflows for the various flagship codes and on the capability of running them on pre-exascale machines.
Data management plan (DMP) for this project and templates for data management plans for projects using the Materials Cloud.
First release of MaX software: report on performed and planned refactoring.
First release of MaX software: report on the identified actions, update of the software development plan, and software release.
Survey of performance data and porting status on different architectures.
Searching for OpenAIRE data...
Publications
Author(s): Nicolas G. Hörmann, Nicola Marzari, Karsten Reuter
Published in: npj Computational Materials, 6/1, 2020, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-020-00394-4
Author(s): Claudio Zeni; Andrea Anelli; Aldo Glielmo; Kevin Rossi
Published in: Physical Review B, 105, 2022, Page(s) 165141, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.105.165141
Author(s): S. Vacondio, D. Varsano, A. Ruini, and A. Ferretti
Published in: J. Chem. Theory Comput., 18, 2022, Page(s) 3703–3717, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.2c00048
Author(s): D. Nabok, M. Tas, S. Kusaka, E. Durgun, C. Friedrich, G. Bihlmayer, S. Blügel, T. Hirahara, and I. Aguilera
Published in: Phys. Rev. Materials, 6, 2022, Page(s) 034204, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/physrevmaterials.6.034204
Author(s): Maurizia Palummo, Eduardo Berrios, Daniele Varsano, Giacomo Giorgi
Published in: ACS Energy Letters, 5/2, 2020, Page(s) 457-463, ISSN 2380-8195
Publisher: ACS
DOI: 10.1021/acsenergylett.9b02593
Author(s): Yu, Victor Wen-zhe; Campos, Carmen; Dawson, William; García, Alberto; Havu, Ville; Hourahine, Ben; Huhn, William P; Jacquelin, Mathias; Jia, Weile; Keçeli, Murat; Laasner, Raul; Li, Yingzhou; Lin, Lin; Lu, Jianfeng; Moussa, Jonathan; Roman, Jose E; Vázquez-Mayagoitia, Álvaro; Yang, Chao; Blum, Volker
Published in: 0010-4655, 15, 2020, ISSN 0010-4655
Publisher: Elsevier BV
DOI: 10.1016/j.cpc.2020.107459
Author(s): Miriam Winkelmann, Edoardo Di Napoli, Daniel Wortmann, Stefan Blügel
Published in: Physical Review B, 102/19, 2020, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.102.195138
Author(s): D. Pacilè, C. Cardoso, G. Avvisati, I. Vobornik, C. Mariani, D. A. Leon, P. Bonfà, D. Varsano, A. Ferretti, and M. G. Betti
Published in: Applied Physics Letters, 118, 12, 2021, ISSN 0003-6951
Publisher: American Institute of Physics
DOI: 10.1063/5.0047266
Author(s): Dendzik, M.; Xian, R.; Perfetto, E.; Sangalli, D.; Kutnyakhov, D.; Dong, S.; Beaulieu, S.; Pincelli, T.; Pressacco, F.; Curcio, D.; Agustsson, S.; Heber, M.; Hauer, J.; Wurth, W.; Brenner, G.; Acremann, Y.; Hofmann, P.; Wolf, M.; Marini, A.; Stefanucci, G.; Rettig, L.; Ernstorfer, R.
Published in: Physical Review Letters, 125 (9), 3, 2020, ISSN 1079-7114
Publisher: APS Physics
DOI: 10.3929/ethz-b-000438694
Author(s): Gong Chen, Arantzazu Mascaraque, Hongying Jia, Bernd Zimmermann, MacCallum Robertson, Roberto Lo Conte, Markus Hoffmann, Miguel Angel González Barrio, Haifeng Ding, Roland Wiesendanger, Enrique G. Michel, Stefan Blügel, Andreas K. Schmid, Kai Liu
Published in: Science Advances, 6/33, 2020, Page(s) eaba4924, ISSN 2375-2548
Publisher: AAAS
DOI: 10.1126/sciadv.aba4924
Author(s): Michele Kotiuga; Samed Halilov; Boris Kozinsky; Marco Fornari; Nicola Marzari; Giovanni Pizzi
Published in: Physical Review Research, 4, 2022, ISSN 2643-1564
Publisher: APS
DOI: 10.1103/physrevresearch.4.l012042
Author(s): Federico Grasselli, Lars Stixrude, Stefano Baroni
Published in: Nature Communications, 11/1, 2020, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-020-17275-5
Author(s): Hsiao-Yi Chen; Davide Sangalli; Marco Bernardi
Published in: Crossref, 7, 2020, ISSN 1079-7114
Publisher: APS
DOI: 10.1103/physrevlett.125.107401
Author(s): Aliaksandr V. Yakutovich, Kristjan Eimre, Ole Schütt, Leopold Talirz, Carl S. Adorf, Casper W. Andersen, Edward Ditler, Dou Du, Daniele Passerone, Berend Smit, Nicola Marzari, Giovanni Pizzi, Carlo A. Pignedoli
Published in: Computational Materials Science, 188, 2021, Page(s) 110165, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110165
Author(s): Grasselli, Federico; Baroni, Stefano
Published in: The European Physical Journal. B, 2, 2021, Page(s) 160, ISSN 1434-6036
Publisher: Springer Nature
DOI: 10.1140/epjb/s10051-021-00152-5
Author(s): Davide Tisi; Linfeng Zhang; Riccardo Bertossa; Han Wang; Roberto Car; Stefano Baroni
Published in: Phys. Rev. B, 104, 2021, Page(s) 224202, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.104.224202
Author(s): G. Pizzi, S. Milana, A. C. Ferrari, N. Marzari, and M. Gibertini
Published in: ACS Nano, 15, 8, 2021, Page(s) 12509–12534, ISSN 1936-086X
Publisher: ACS Publications
DOI: 10.1021/acsnano.0c10672
Author(s): Hongying Jia; Bernd Zimmermann; Markus Hoffmann; Moritz Sallermann; Gustav Bihlmayer; Stefan Blügel
Published in: Physical review materials 4(9), 094407 (2020). doi:10.1103/PhysRevMaterials.4.094407, 5, 2020, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/physrevmaterials.4.094407
Author(s): Alejandro Molina-Sánchez, Gonçalo Catarina, Davide Sangalli, Joaquín Fernández-Rossier
Published in: Journal of Materials Chemistry C, 8/26, 2020, Page(s) 8856-8863, ISSN 2050-7534
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0tc01322f
Author(s): Tom G. Saunderson, Zsolt Győrgypál, James F. Annett, Gábor Csire, Balázs Újfalussy, Martin Gradhand
Published in: Physical Review B, 102/24, 2020, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.102.245106
Author(s): O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso
Published in: Physical Review B, 102, 035156, 2020, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.102.035156
Author(s): Dilson Juan; Dilson Juan; Miguel Pruneda; V. Ferrari
Published in: Scientific Reports, 25, 2021, Page(s) 6706, ISSN 2045-2322
Publisher: Nature Publishing Group
DOI: 10.1038/s41598-021-85945-5
Author(s): Stefano Ossicini; Ivan Marri; Michele Amato; Maurizia Palummo; Enric Canadell; Riccardo Rurali
Published in: Faraday Discussions, 32, 2019, Page(s) 217-239, ISSN 1364-5498
Publisher: RSC Publishing
DOI: 10.1039/c9fd00085b
Author(s): M. G. Betti, E. Placidi, C. Izzo, E. Blundo, A. Polimeni, M. Sbroscia, J. Avila, P. Dudin, K. Hu, Y. Ito, D. Prezzi, M. Bonacci, E. Molinari, and C. Mariani
Published in: Nano Letters, 22, 7, 2022, Page(s) 2971–2977, ISSN 1530-6984
Publisher: American Chemical Society
DOI: 10.1021/acs.nanolett.2c00162
Author(s): Sebastiaan P. Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V. Yakutovich, Casper W. Andersen, Francisco F. Ramirez, Carl S. Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, Giovanni Pizzi
Published in: Scientific Data, 7/1, 2020, ISSN 2052-4463
Publisher: Springer Nature
DOI: 10.1038/s41597-020-00638-4
Author(s): M. D'Alessandro; D. Sangalli
Published in: Crossref, 6, 2020, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.102.104437
Author(s): Valerie Smejkal, Florian Libisch, Alejandro Molina-Sanchez, Chiara Trovatello, Ludger Wirtz, Andrea Marini
Published in: ACS Nano, 15/1, 2021, Page(s) 1179-1185, ISSN 1936-0851
Publisher: American Chemical Society
DOI: 10.1021/acsnano.0c08173
Author(s): Hinzen, Miriam; Di Napoli, Edoardo; Wortmann, Daniel; Blügel, Stefan
Published in: Frontiers in physics 8, 618142 (2021). doi:10.3389/fphy.2020.618142, 8, 2021, ISSN 2296-424X
Publisher: Frontiers Media SA
DOI: 10.3389/fphy.2020.618142
Author(s): Leopold Talirz, Snehal Kumbhar, Elsa Passaro, Aliaksandr V. Yakutovich, Valeria Granata, Fernando Gargiulo, Marco Borelli, Martin Uhrin, Sebastiaan P. Huber, Spyros Zoupanos, Carl S. Adorf, Casper Welzel Andersen, Ole Schütt, Carlo A. Pignedoli, Daniele Passerone, Joost VandeVondele, Thomas C. Schulthess, Berend Smit, Giovanni Pizzi, Nicola Marzari
Published in: Scientific Data, 7/1, 2020, ISSN 2052-4463
Publisher: Springer Nature
DOI: 10.1038/s41597-020-00637-5
Author(s): Martin Uhrin, Sebastiaan P. Huber, Jusong Yu, Nicola Marzari, Giovanni Pizzi
Published in: Computational Materials Science, 187, 2021, Page(s) 110086, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110086
Author(s): I. Marri, M. Amato, M. Bertocchi, A. Ferretti, D. Varsano and S. Ossicini
Published in: Physical Chemistry Chemical Physics, 2020, ISSN 1463-9084
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0cp04013d
Author(s): T. G. Saunderson, J. F. Annett, G. Csire, and M. Gradhand
Published in: Phys. Rev. B, 105, 2022, Page(s) 014424, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.105.014424
Author(s): Nicola Cavani, Marzio De Corato, Alice Ruini, Deborah Prezzi, Elisa Molinari, Alberto Lodi Rizzini, Agnese Rosi, Roberto Biagi, Valdis Corradini, Xiao-Ye Wang, Xinliang Feng, Akimitsu Narita, Klaus Müllen, Valentina De Renzi
Published in: Nanoscale, 12/38, 2020, Page(s) 19681-19688, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0nr05763k
Author(s): C. E. P. Villegas, M. S. Leite, A. Marini, and A. R. Rocha
Published in: Phys. Rev. B, 105, 2022, Page(s) 165109, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.105.165109
Author(s): A. S. Minkin, I. V. Lebedeva, A. M. Popov, and A. A. Knizhnik
Published in: Phys. Rev. B, 104, 2021, Page(s) 075444, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.104.075444
Author(s): E. Perfetto, A. Marini, G. Stefanucci
Published in: Physical Review B, 102/8, 2020, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.102.085203
Author(s): J. M. Escartín, F. Ancilotto, M. Barranco, and M. Pi
Published in: Phys. Rev. B, 105, 2022, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.105.024511
Author(s): Aldo Glielmo; Claudio Zeni; Bingqing Cheng; Gábor Csányi; Alessandro Laio
Published in: PNAS Nexus, 2022, ISSN 2752-6542
Publisher: Oxford University Press
DOI: 10.1093/pnasnexus/pgac039
Author(s): Reig, D. Saleta; Varghese, S.; Farris, R.; Block, A.; Mehew, J. D.; Hellman, O.; Woźniak, P.; Sledzinska, M.; Sachat, A. El; Chávez-Ángel, E.; Valenzuela, S. O.; Van Hulst, N. F.; Ordejón, P.; Zanolli, Z.; Torres, C. M. Sotomayor; Verstraete, M. J.; Tielrooij, K. J.
Published in: Advanced Materials, 34, 2022, ISSN 0935-9648
Publisher: United Nations Industrial Developement Organization
DOI: 10.1002/adma.202108352
Author(s): M. G. Pala, P. Giannozzi, D. Esseni
Published in: Physical Review B, 102/4, 2020, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.102.045410
Author(s): E. Perfetto, D. Sangalli, A. Marini, G. Stefanucci
Published in: Physical Review Materials, 3/12, 2019, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/PhysRevMaterials.3.124601
Author(s): Paolo Pegolo, Federico Grasselli, Stefano Baroni
Published in: Physical Review X, 10/4, 2020, ISSN 2160-3308
Publisher: American Physical Society
DOI: 10.1103/physrevx.10.041031
Author(s): Shaidu, Yusuf; Kucukbenli, Emine; Lot, Ruggero; Pellegrini, Franco; Kaxiras, Efthimios; de Gironcoli, Stefano
Published in: npj Computational Materials, 6, 2021, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-021-00508-6
Author(s): L. Stixrude, S. Baroni, and F. Grasselli
Published in: Planet. Sci. J. 2 222, 2020, ISSN 2632-3338
Publisher: IOP Publishing
DOI: 10.3847/psj/ac2a47
Author(s): Pedro Miguel M. C. de Melo, Zeila Zanolli, Matthieu J. Verstraete
Published in: Advanced Quantum Technologies, 2021, Page(s) 2000118, ISSN 2511-9044
Publisher: Wiley
DOI: 10.1002/qute.202000118
Author(s): Frederico Pressacco; Sangalli D; Uhlíř; Kutnyakhov D; Arregi Ja; Steinn Ymir Agustsson; Brenner G; Harald Redlin; Michael Heber; Vasilyev D; Jure Demsar; Schönhense G; Gatti M; Marini A; Wilfried Wurth; Sirotti F
Published in: Nature Communications, 12, 2021, Page(s) 5088, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-021-25347-3
Author(s): Martí Pi; José María Escartín; Francesco Ancilotto; Manuel Barranco
Published in: Physical Review B, 104, 2021, ISSN 2469-9969
Publisher: American Physical Society
DOI: 10.1103/physrevb.104.094509
Author(s): Ivan Marri; Stefano Ossicini
Published in: Nanoscale, 25, 2021, Page(s) 12119, ISSN 2040-3372
Publisher: RSC
DOI: 10.1039/d1nr01747k
Author(s): Maurizia Palummo, Daniele Varsano, Eduardo Berríos, Koichi Yamashita, Giacomo Giorgi
Published in: Energies, 13/14, 2020, Page(s) 3516, ISSN 1996-1073
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/en13143516
Author(s): Bogdan Guster, Miguel Pruneda, Pablo Ordejón, Enric Canadell, Jean-Paul Pouget
Published in: Physical Review Materials, 3/5, 2019, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/PhysRevMaterials.3.055001
Author(s): Riccardo Bertossa, Federico Grasselli, Loris Ercole, Stefano Baroni
Published in: Physical Review Letters, 122/25, 2019, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/PhysRevLett.122.255901
Author(s): Federico Grasselli, Stefano Baroni
Published in: Nature Physics, 15/9, 2019, Page(s) 967-972, ISSN 1745-2473
Publisher: Nature Publishing Group
DOI: 10.1038/s41567-019-0562-0
Author(s): Leyla Isaeva, Giuseppe Barbalinardo, Davide Donadio, Stefano Baroni
Published in: Nature Communications, 10/1, 2019, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-019-11572-4
Author(s): D Sangalli, A Ferretti, H Miranda, C Attaccalite, I Marri, E Cannuccia, P Melo, M Marsili, F Paleari, A Marrazzo, G Prandini, P Bonfà, M O Atambo, F Affinito, M Palummo, A Molina-Sánchez, C Hogan, M Grüning, D Varsano, A Marini
Published in: Journal of Physics: Condensed Matter, 31/32, 2019, Page(s) 325902, ISSN 0953-8984
Publisher: Institute of Physics Publishing
DOI: 10.1088/1361-648X/ab15d0
Author(s): Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli, Nicolas Mounet, Nicola Marzari
Published in: npj Computational Materials, 4/1, 2018, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-018-0127-2
Author(s): Mohammadreza Hosseini, Danny E. P. Vanpoucke, Paolo Giannozzi, Masoud Berahman, Nasser Hadipour
Published in: RSC Advances, 10/8, 2020, Page(s) 4786-4794, ISSN 2046-2069
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9ra09196c
Author(s): Giannozzi, Paolo
Published in: Il Nuovo Saggiatore, vol. 35, anno 2019, no. 5-6, 2, 2019, ISSN 0393-4578
Publisher: Il Nuovo Saggiatore
Author(s): Daniele Varsano, Maurizia Palummo, Elisa Molinari, Massimo Rontani
Published in: Nature Nanotechnology, 2020, ISSN 1748-3387
Publisher: Nature Publishing Group
DOI: 10.1038/s41565-020-0650-4
Author(s): Michael O. Atambo, Daniele Varsano, Andrea Ferretti, S. Samaneh Ataei, Marilia J. Caldas, Elisa Molinari, Annabella Selloni
Published in: Physical Review Materials, 3/4, 2019, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/physrevmaterials.3.045401
Author(s): Nicolas G. Hörmann, Zhendong Guo, Francesco Ambrosio, Oliviero Andreussi, Alfredo Pasquarello, Nicola Marzari
Published in: npj Computational Materials, 5/1, 2019, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-019-0238-4
Author(s): Bogdan Guster, Carmen Rubio-Verdú, Roberto Robles, Javier Zaldívar, Paul Dreher, Miguel Pruneda, José Ángel Silva-Guillén, Deung-Jang Choi, José I. Pascual, Miguel M. Ugeda, Pablo Ordejón, Enric Canadell
Published in: Nano Letters, 19/5, 2019, Page(s) 3027-3032, ISSN 1530-6984
Publisher: American Chemical Society
DOI: 10.1021/acs.nanolett.9b00268
Author(s): Tonatiuh Rangel, Mauro Del Ben, Daniele Varsano, Gabriel Antonius, Fabien Bruneval, Felipe H. da Jornada, Michiel J. van Setten, Okan K. Orhan, David D. O’Regan, Andrew Canning, Andrea Ferretti, Andrea Marini, Gian-Marco Rignanese, Jack Deslippe, Steven G. Louie, Jeffrey B. Neaton
Published in: Computer Physics Communications, 2020, Page(s) 107242, ISSN 0010-4655
Publisher: Elsevier BV
DOI: 10.1016/j.cpc.2020.107242
Author(s): Ramón Cuadrado, Miguel Pruneda
Published in: Nanomaterials, 9/12, 2019, Page(s) 1764, ISSN 2079-4991
Publisher: MDPI
DOI: 10.3390/nano9121764
Author(s): Hongying Jia, Bernd Zimmermann, Gregor Michalicek, Gustav Bihlmayer, Stefan Blügel
Published in: Physical Review Materials, 4/2, 2020, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/physrevmaterials.4.024405
Author(s): Paolo Giannozzi, Oscar Baseggio, Pietro Bonfà, Davide Brunato, Roberto Car, Ivan Carnimeo, Carlo Cavazzoni, Stefano de Gironcoli, Pietro Delugas, Fabrizio Ferrari Ruffino, Andrea Ferretti, Nicola Marzari, Iurii Timrov, Andrea Urru, Stefano Baroni
Published in: The Journal of Chemical Physics, 152/15, 2020, Page(s) 154105, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0005082
Author(s): Manfred Ersfeld, Frank Volmer, Pedro Miguel M. C. de Melo, Robin de Winter, Maximilian Heithoff, Zeila Zanolli, Christoph Stampfer, Matthieu J. Verstraete, Bernd Beschoten
Published in: Nano Letters, 19/6, 2019, Page(s) 4083-4090, ISSN 1530-6984
Publisher: American Chemical Society
DOI: 10.1021/acs.nanolett.9b01485
Author(s): Thibault Sohier, Marco Gibertini, Davide Campi, Giovanni Pizzi, Nicola Marzari
Published in: Nano Letters, 19/6, 2019, Page(s) 3723-3729, ISSN 1530-6984
Publisher: American Chemical Society
DOI: 10.1021/acs.nanolett.9b00865
Author(s): Claudia Backes, Davide Campi, Beata M. Szydlowska, Kevin Synnatschke, Ezgi Ojala, Farnia Rashvand, Andrew Harvey, Aideen Griffin, Zdenek Sofer, Nicola Marzari, Jonathan N. Coleman, David D. O’Regan
Published in: ACS Nano, 13/6, 2019, Page(s) 7050-7061, ISSN 1936-0851
Publisher: American Chemical Society
DOI: 10.1021/acsnano.9b02234
Author(s): Valerio Vitale, Giovanni Pizzi, Antimo Marrazzo, Jonathan R. Yates, Nicola Marzari, Arash A. Mostofi
Published in: npj Computational Materials, 6/1, 2020, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-020-0312-y
Author(s): Pino D'Amico, Marco Gibertini, Deborah Prezzi, Daniele Varsano, Andrea Ferretti, Nicola Marzari, Elisa Molinari
Published in: Physical Review B, 101/16, 2020, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.101.161410
Author(s): Antimo Marrazzo, Nicola Marzari, Marco Gibertini
Published in: Physical Review Research, 2/1, 2020, ISSN 2643-1564
Publisher: APS
DOI: 10.1103/physrevresearch.2.012063
Author(s): Alberto García, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerdá, Fabiano Corsetti, Ramón Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo García-Fernández, V. M. García-Suárez, Sandra García, Georg Huhs, Sergio Illera, Richard Korytár, Peter Koval, Irina Lebedeva, Lin Lin, Pablo López-Tarifa, Sara G. Mayo
Published in: The Journal of Chemical Physics, 152/20, 2020, Page(s) 204108, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0005077
Author(s): Ivan Carnimeo, Stefano Baroni, Paolo Giannozzi
Published in: Electronic Structure, 1/1, 2019, Page(s) 015009, ISSN 2516-1075
Publisher: IOP Science
DOI: 10.1088/2516-1075/aaf7d4
Author(s): Micael J. T. Oliveira, Nick Papior, Yann Pouillon, Volker Blum, Emilio Artacho, Damien Caliste, Fabiano Corsetti, Stefano de Gironcoli, Alin M. Elena, Alberto García, Víctor M. García-Suárez, Luigi Genovese, William P. Huhn, Georg Huhs, Sebastian Kokott, Emine Küçükbenli, Ask H. Larsen, Alfio Lazzaro, Irina V. Lebedeva, Yingzhou Li, David López-Durán, Pablo López-Tarifa, Martin Lüders,
Published in: The Journal of Chemical Physics, 153/2, 2020, Page(s) 024117, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0012901
Author(s): Achilli, Simona; Besson, Claire; He, Xu; Ordejòn, Pablo; Meyer, Carola; Zanolli, Zeila
Published in: Phys. Chem. Chem. Phys., 24, 2022, Page(s) 3780-3787, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1cp03904k
Author(s): B. Sun, W. Zhao, T. Palomaki, Z. Fei, E. Runburg , P. Malinowski, X. Huang, J. Cenker, Y-T. Cui, J. Chu, X. Xu , S. Ataei, D. Varsano, M. Palummo, E. Molinari, M. Rontani and D. H. Cobden
Published in: Nature Physics, 18, 2022, Page(s) 94–99, ISSN 1745-2481
Publisher: Springer nature
DOI: 10.1038/s41567-021-01427-5
Author(s): Thomas D. Kühne; Marcella Iannuzzi; Mauro Del Ben; Vladimir V. Rybkin; Patrick Seewald; Frederick Stein; Teodoro Laino; Rustam Z. Khaliullin; Ole Schütt; Florian Schiffmann; Dorothea Golze; Jan Wilhelm; Sergey Chulkov; Mohammad Hossein Bani-Hashemian; Valéry Weber; Urban Borštnik; Mathieu Taillefumier; Alice Shoshana Jakobovits; Alfio Lazzaro; Hans Pabst; Tiziano Müller; Robert Schade; Manuel
Published in: Journal of Chemical Physics, 152 (19), 16, 2020, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.3929/ethz-b-000420659
Author(s): Kyungwha Park, Gabor Csire, Balazs Ujfalussy
Published in: Physical Review B, 102/13, 2020, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.102.134504
Author(s): W. Dawson, S. Mohr, L. E. Ratcliff, T. Nakajima, and L. Genovese
Published in: J. Chem. Theory Comput., 16, 5, 2020, Page(s) 2952–2964, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.9b01152
Author(s): J. Jia, X. He, A. Akhtar, G. Herranz, and M. Pruneda
Published in: Phys. Rev. B, 105, 2022, Page(s) 224112, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.105.224112
Author(s): Bogdan Guster; Miguel Pruneda; Pablo Ordejón; Enric Canadell
Published in: Physical Review B, 6, 2022, Page(s) p. 064107, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.105.064107
Author(s): Andersen, Casper W.; Armiento, Rickard; Blokhin, Evgeny; Conduit, Gareth J.; Dwaraknath, Shyam; Evans, Matthew L.; Fekete, Ádám; Gopakumar, Abhijith; Gražulis, Saulius; Merkys, Andrius; Mohamed, Fawzi; Oses, Corey; Pizzi, Giovanni; Rignanese, Gian-Marco; Scheidgen, Markus; Talirz, Leopold; Toher, Cormac; Winston, Donald; Aversa, Rossella; Choudhary, Kamal; Colinet, Pauline; Curtarolo, Stefano;
Published in: Scientific Data, Vol 8, Iss 1, Pp 1-10 (2021), 36, 2021, Page(s) 1-10, ISSN 2052-4463
Publisher: Springer Nature
DOI: 10.1038/s41597-021-00974-z
Author(s): T. Chiarotti, N. Marzari, and A. Ferretti
Published in: Phys. Rev. Research, 4, 2022, Page(s) 013242, ISSN 2643-1564
Publisher: APS
DOI: 10.1103/physrevresearch.4.013242
Author(s): Claudia Cardoso, Giulia Avvisati, Pierluigi Gargiani, Marco Sbroscia, Madan S. Jagadeesh, Carlo Mariani, Dario A. Leon, Daniele Varsano, Andrea Ferretti, Maria Grazia Betti
Published in: Physical Review Materials, 5/1, 2021, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/physrevmaterials.5.014405
Author(s): Dario A. Leon; Claudia Cardoso; Tommaso Chiarotti; Daniele Varsano; Elisa Molinari; Andrea Ferretti
Published in: Phys. Rev. B 104, 11, 2021, Page(s) 115157, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.104.115157
Author(s): Daniele Cesarini, Andrea Bartolini, Andrea Borghesi, Carlo Cavazzoni, Mathieu Luisier, Luca Benini
Published in: IEEE Transactions on Parallel and Distributed Systems, 31/11, 2020, Page(s) 2696-2709, ISSN 1045-9219
Publisher: Institute of Electrical and Electronics Engineers
DOI: 10.1109/TPDS.2020.3000418
Author(s): D. Sangalli
Published in: PHYSICAL REVIEW MATERIALS, 5, 2021, Page(s) 083803, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/physrevmaterials.5.083803
Author(s): S. S. Ataei, D. Varsano, E. Molinari, and M. Rontani
Published in: PNAS, PNAS March 30, 2021 118 (13) e2010110118, 2021, ISSN 1091-6490
Publisher: National Academy of Sciences
DOI: 10.1073/pnas.2010110118
Author(s): Federico Pittino, Pietro Bonfà, Andrea Bartolini, Fabio Affinito, Luca Benini, Carlo Cavazzoni
Published in: Proceedings of the Platform for Advanced Scientific Computing Conference on - PASC '19, 2019, Page(s) 1-9, ISBN 9781-450367707
Publisher: ACM Press
DOI: 10.1145/3324989.3325720