Resultado final
Report on algorithms for exascalerobustness fault tolerance and largescalecommunications in QMCflagship codes
Report on pre-release of open-source human-readable implementation of the library with a clear documentation of API and test cases, and the associated continuous integration software.Report on prerelease of opensourcehumanreadable implementation of thelibrary with a clear documentation ofAPI and test cases and the associatedcontinuous integration software
Communication, dissemination, and stakeholders-engagement interim report, and user uptake updates.Communication dissemination andstakeholdersengagement interimreport and user uptake updates
Project handbook, including CoE governance structure and associated infrastructure as well as project operational guidelines.Project handbook including CoEgovernance structure and associatedinfrastructure as well as projectoperational guidelines
Report on the final release of the I/O library.Report on the final release of the IOlibrary
TREX Training and Education Strategy and Plan, with subsequent updates.TREX Training and Education Strategyand Plan with subsequent updates
Report on pre-release of an integrated platform with inter-operable Open Source flagship codes, including the I/O and, gradually, the QMCkl libraries.Report on prerelease of an integrated platform with interoperable OpenSource flagship codes including the IO and gradually the QMCkl libraries
Communication, dissemination, and stakeholders-engagement strategy and plan.Communication dissemination andstakeholdersengagement strategy andplan
Initial report on the performance characteristics on relevant hardware for upcoming supercomputers.Initial report on the performancecharacteristics on relevant hardwarefor upcoming supercomputers
Report on initial public release of high-performance software components.Report on initial public release ofhighperformance softwarecomponents
Report on a first alpha release of the I/O library, ready for WP4.Report on a first alpha release of theIO library ready for WP4
TREX Web platform
TREX Branding and communication kit.TREX Branding and communicationkit
Benchmark data for domainspecificand nonregression performance tests
Publicaciones
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Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld
Publicado en:
The Journal of Chemical Physics, Edición 154/13, 2021, Página(s) 134113, ISSN 0021-9606
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American Institute of Physics
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Werner Dobrautz*, Oskar Weser, Nikolay A. Bogdanov, Ali Alavi, and Giovanni Li Manni*
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J. Chem. Theory Comput. 2021, 17, 9, 5684–5703, Edición J. Chem. Theory Comput. 2021, 17, 9, 5684–5703, 2021, Página(s) J. Chem. Theory Comput. 2021, 17, 9, 5684–5703, ISSN 1549-9618
Editor:
American Chemical Society
DOI:
10.1021/acs.jctc.1c00589
Autores:
Lorenzo Monacelli, Michele Casula, Kousuke Nakano, Sandro Sorella, Francesco Mauri
Publicado en:
Nature Physics, 2023, ISSN 1476-4687
Editor:
Nature Portfolio
DOI:
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Autores:
Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier
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Phys. Rev. Research 4, L032002, Edición Phys. Rev. Research 4, L032002, 2022, Página(s) Phys. Rev. Research 4, L032002, ISSN 2643-1564
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Autores:
Alice Cuzzocrea; Saverio Moroni; Anthony Scemama; Claudia Filippi
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Journal of chemical theory and computation, Edición 18, 2,, 2022, Página(s) 1089–1095, ISSN 0002-7863
Editor:
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Autores:
Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar, Michał Hapka, Katarzyna Pernal, Ravindra Shinde, Edgar Josué Landinez Borda, Claudia Filippi, Kosuke Nakano, Otto Kohulák, Sandro Sorella, Pablo de Oliveira Castro, William Jalby, Pablo López Rıós, Ali Alavi, Anthony Scemama
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Journal of Chemical Physics, Edición Volume 158, 2023, Página(s) 174801, ISSN 1551-7616
Editor:
AIP Publishing
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Autores:
Katarzyna Pernal, Michał Hapka
Publicado en:
WIREs Computational Molecular Science, 2021, ISSN 1759-0876
Editor:
John Wiley & Sons Inc.
DOI:
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Autores:
Stuart Shepard, Ramón L. Panadés-Barrueta, Saverio Moroni, Anthony Scemama, Claudia Filippi
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Journal of Chemical Theory and Computation, Edición 15499618, 2022, Página(s) 6722-6731, ISSN 1549-9618
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American Chemical Society
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Autores:
J. Philip Haupt, Seyed Mohammadreza Hosseini, Pablo Lopez Rios, Werner Dobrautz, Aron Cohen, Ali Alavi
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Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, Matthias Rupp
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Physical Review B, 2023, Página(s) L100302, ISSN 0003-0503
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American Physical Society
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10.1103/physrevb.108.l100302
Autores:
Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama
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Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
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American Chemical Society
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10.1021/acs.jctc.1c00212
Autores:
Abdallah Ammar, Anthony Scemama, Emmanuel Giner
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J. Chem. Phys., Edición 159 (11), 2023, Página(s) 114121, ISSN 0021-9606
Editor:
American Institute of Physics
DOI:
10.1063/5.0163831
Autores:
Enrico Tapavicza, Guido Falk von Rudorff, David O. De Haan, Mario Contin, Christian George, Matthieu Riva, O. Anatole von Lilienfeld
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Environmental Science & Technology, Edición 55/12, 2021, Página(s) 8447-8457, ISSN 0013-936X
Editor:
American Chemical Society
DOI:
10.1021/acs.est.1c00885
Autores:
Abdallah Ammar, Anthony Scemama, Pierre-François Loos, Emmanuel Giner
Publicado en:
Journal of chemical physics, Edición Journal of chemical physics, 2024, Página(s) In press, ISSN 0021-9606
Editor:
American Institute of Physics
DOI:
10.48550/arxiv.2405.02640
Autores:
Giovanni Li Manni, Ignacio Fernández Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicolas F. Chilton, Jonathan Rich
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Journal of Chemical Theory and Computation, 2023, ISSN 0002-7863
Editor:
American Chemical Society
DOI:
10.1021/acs.jctc.3c00182
Autores:
Stephen R. Xie, Matthias Rupp, Richard G. Hennig
Publicado en:
npj Computational Materials, 2023, Página(s) 162, ISSN 2057-3960
Editor:
Springer Nature
DOI:
10.1038/s41524-023-01092-7
Autores:
Werner Dobrautz, Oskar Weser, Nikolay A. Bogdanov, Ali Alavi, Giovanni Li Manni
Publicado en:
Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Editor:
American Chemical Society
DOI:
10.1021/acs.jctc.1c00589
Autores:
Thomas Schraivogel, Evelin Martine Christlmaier, Pablo López Ríos, Ali Alavi, Daniel Kats
Publicado en:
Journal of Chemical Physics, Edición 158, 2023, Página(s) 214106, ISSN 0021-9606
Editor:
American Institute of Physics
DOI:
10.1063/5.0151412
Autores:
Saverio Moroni, Francesco Ancilotto, Pier Luigi Silvestrelli, Luciano Reatto
Publicado en:
Physical Review B, Edición 103/17, 2021, ISSN 2469-9950
Editor:
American Physical Society
DOI:
10.1103/physrevb.103.174514
Autores:
Michał Hapka, Agnieszka Krzeminska, Marcin Modrzejewski, Michał Przybytek, Katarzyna Pernal
Publicado en:
The Journal of Physical Chemistry Letters, Edición vol. 14, 2023, Página(s) 6895–6903, ISSN 0002-7863
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American Chemical Society
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Autores:
Bing Huang, O. Anatole von Lilienfeld
Publicado en:
Chemical Reviews, 2021, ISSN 0009-2665
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American Chemical Society
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Autores:
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Publicado en:
The Journal of Chemical Physics, Edición 154/22, 2021, Página(s) 224108, ISSN 0021-9606
Editor:
American Institute of Physics
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10.1063/5.0050450
Autores:
Tommaso Morresi, Rodolphe Vuilleumier, and Michele Casula
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Phys. Rev. B 106, 054109, Edición Phys. Rev. B 106, 054109, 2022, Página(s) Phys. Rev. B 106, 054109, ISSN 2469-9950
Editor:
APS Librarian Portal
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10.1103/physrevb.106.054109
Autores:
Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos, Ali Alavi, Daniel Kats
Publicado en:
Journal of Chemical Physics, Edición 159, 2023, Página(s) 14113, ISSN 0021-9606
Editor:
American Institute of Physics
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10.1063/5.0154445
Autores:
Maria Hellgren, Damian Contant, Thomas Pitts, Michele Casula
Publicado en:
Phys. Rev. Research 4, L042009, Edición Phys. Rev. Research 4, L042009, 2022, Página(s) Phys. Rev. Research 4, L042009, ISSN 2643-1564
Editor:
APS
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Autores:
Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Publicado en:
Journal of Chemical Theory and Computation, Edición 19 (15), 2023, Página(s) 4883, ISSN 1549-9618
Editor:
American Chemical Society
DOI:
10.1021/acs.jctc.3c00257
Autores:
Mohammad Reza Jangrouei, Agnieszka Krzeminska, Michał Hapka, Ewa Pastorczak, Katarzyna Pernal
Publicado en:
Journal of Chemical Theory and Computation, Edición vol. 18, 2022, Página(s) 3497–3511, ISSN 0002-7863
Editor:
American Chemical Society
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10.1021/acs.jctc.2c00221
Autores:
Piotr H. Kowalski, Agnieszka Krzemińska, Katarzyna Pernal, Ewa Pastorczak
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J. Phys. Chem. A 2022, 126, 1312−1319, Edición J. Phys. Chem. A 2022, 126, 1312−1319, 2022, Página(s) J. Phys. Chem. A 2022, 126, 1312−1319, ISSN 0002-7863
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American Chemical Society
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Autores:
Dirk Bakowies, O. Anatole von Lilienfeld
Publicado en:
Journal of Chemical Theory and Computation, Edición 17/8, 2021, Página(s) 4872-4890, ISSN 1549-9618
Editor:
American Chemical Society
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10.1021/acs.jctc.1c00474
Autores:
Raghavendra Meena, Guanna Li, Michele Casula
Publicado en:
J. Chem. Phys. 156, 084112 (2022), Edición J. Chem. Phys. 156, 084112 (2022), 2022, Página(s) J. Chem. Phys. 156, 084112 (2022), ISSN 2158-3226
Editor:
American Institute of Physics Inc.
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10.1063/5.0078234
Autores:
Félix Mouhat, Matteo Peria, Tommaso Morresi, Rodolphe Vuilleumier, Antonino Marco Saitta, Michele Casula
Publicado en:
Nature Communications, 2023, ISSN 1476-4687
Editor:
Nature Portfolio
DOI:
10.1038/s41467-023-42366-4
Autores:
Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich, Pierre-François Loos, Anthony Scemama
Publicado en:
Advances in Quantum Chemistry, Edición Volume 83, 2021, Pages 65-81, 2021, Página(s) Pages 65-81, ISSN 0065-3276
Editor:
Academic Press
DOI:
10.1016/bs.aiq.2021.04.001
Autores:
Abdallah Ammar, Emmanuel Giner, Anthony Scemama
Publicado en:
Journal of Chemical Theory and Computation, Edición 2022, 18, 9,, 2022, Página(s) 5325–5336, ISSN 1549-9618
Editor:
American Chemical Society
DOI:
10.1021/acs.jctc.2c00556
Autores:
Ke Liao, Huanchen Zhai, Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos, Daniel Kats, Ali Alavi
Publicado en:
Journal of Chemical Theory and Computation, Edición 19, 2023, Página(s) 1734, ISSN 0065-7727
Editor:
American Chemical Society
DOI:
10.1021/acs.jctc.2c01207
Autores:
Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Publicado en:
Journal of Chemical Physics, Edición 00219606, 2022, ISSN 0021-9606
Editor:
American Institute of Physics
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10.1063/5.0115524
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Andrea Tirelli, Giacomo Tenti, Kousuke Nakano, and Sandro Sorella
Publicado en:
Phys. Rev. B, Edición 106, 2022, Página(s) L041105, ISSN 0003-0503
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American Physical Society
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Autores:
Daria Drwal, Pavel Beran, Michał Hapka, Marcin Modrzejewski, Adam Sokół, Libor Veis, and Katarzyna Pernal
Publicado en:
J. Phys. Chem. Lett. 2022, 13, 4570−4578, Edición J. Phys. Chem. Lett. 2022, 13, 4570−4578, 2022, Página(s) J. Phys. Chem. Lett. 2022, 13, 4570−4578, ISSN 0002-7863
Editor:
American Chemical Society
DOI:
10.1021/acs.jpclett.2c00993
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