Rezultaty
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
Publikacje
Autorzy:
Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld
Opublikowane w:
The Journal of Chemical Physics, Numer 154/13, 2021, Strona(/y) 134113, ISSN 0021-9606
Wydawca:
American Institute of Physics
DOI:
10.1063/5.0041548
Autorzy:
Werner Dobrautz*, Oskar Weser, Nikolay A. Bogdanov, Ali Alavi, and Giovanni Li Manni*
Opublikowane w:
J. Chem. Theory Comput. 2021, 17, 9, 5684–5703, Numer J. Chem. Theory Comput. 2021, 17, 9, 5684–5703, 2021, Strona(/y) J. Chem. Theory Comput. 2021, 17, 9, 5684–5703, ISSN 1549-9618
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jctc.1c00589
Autorzy:
Lorenzo Monacelli, Michele Casula, Kousuke Nakano, Sandro Sorella, Francesco Mauri
Opublikowane w:
Nature Physics, 2023, ISSN 1476-4687
Wydawca:
Nature Portfolio
DOI:
10.1038/s41567-023-01960-5
Autorzy:
Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier
Opublikowane w:
Phys. Rev. Research 4, L032002, Numer Phys. Rev. Research 4, L032002, 2022, Strona(/y) Phys. Rev. Research 4, L032002, ISSN 2643-1564
Wydawca:
APS Physical Review Research
DOI:
10.1103/physrevresearch.4.l032002
Autorzy:
Alice Cuzzocrea; Saverio Moroni; Anthony Scemama; Claudia Filippi
Opublikowane w:
Journal of chemical theory and computation, Numer 18, 2,, 2022, Strona(/y) 1089–1095, ISSN 0002-7863
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jctc.1c01162
Autorzy:
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
Opublikowane w:
Journal of Chemical Physics, Numer Volume 158, 2023, Strona(/y) 174801, ISSN 1551-7616
Wydawca:
AIP Publishing
DOI:
10.1063/5.0148161
Autorzy:
Katarzyna Pernal, Michał Hapka
Opublikowane w:
WIREs Computational Molecular Science, 2021, ISSN 1759-0876
Wydawca:
John Wiley & Sons Inc.
DOI:
10.1002/wcms.1566
Autorzy:
Stuart Shepard, Ramón L. Panadés-Barrueta, Saverio Moroni, Anthony Scemama, Claudia Filippi
Opublikowane w:
Journal of Chemical Theory and Computation, Numer 15499618, 2022, Strona(/y) 6722-6731, ISSN 1549-9618
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jctc.2c00769
Autorzy:
J. Philip Haupt, Seyed Mohammadreza Hosseini, Pablo Lopez Rios, Werner Dobrautz, Aron Cohen, Ali Alavi
Opublikowane w:
Journal of Chemical Physics, Numer 158, 2023, Strona(/y) 224105, ISSN 0021-9606
Wydawca:
American Institute of Physics
DOI:
10.1063/5.0147877
Autorzy:
Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, Matthias Rupp
Opublikowane w:
Physical Review B, 2023, Strona(/y) L100302, ISSN 0003-0503
Wydawca:
American Physical Society
DOI:
10.1103/physrevb.108.l100302
Autorzy:
Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama
Opublikowane w:
Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jctc.1c00212
Autorzy:
Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Opublikowane w:
J. Chem. Phys., Numer 159 (11), 2023, Strona(/y) 114121, ISSN 0021-9606
Wydawca:
American Institute of Physics
DOI:
10.1063/5.0163831
Autorzy:
Enrico Tapavicza, Guido Falk von Rudorff, David O. De Haan, Mario Contin, Christian George, Matthieu Riva, O. Anatole von Lilienfeld
Opublikowane w:
Environmental Science & Technology, Numer 55/12, 2021, Strona(/y) 8447-8457, ISSN 0013-936X
Wydawca:
American Chemical Society
DOI:
10.1021/acs.est.1c00885
Autorzy:
Abdallah Ammar, Anthony Scemama, Pierre-François Loos, Emmanuel Giner
Opublikowane w:
Journal of chemical physics, Numer Journal of chemical physics, 2024, Strona(/y) In press, ISSN 0021-9606
Wydawca:
American Institute of Physics
DOI:
10.48550/arxiv.2405.02640
Autorzy:
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
Opublikowane w:
Journal of Chemical Theory and Computation, 2023, ISSN 0002-7863
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jctc.3c00182
Autorzy:
Stephen R. Xie, Matthias Rupp, Richard G. Hennig
Opublikowane w:
npj Computational Materials, 2023, Strona(/y) 162, ISSN 2057-3960
Wydawca:
Springer Nature
DOI:
10.1038/s41524-023-01092-7
Autorzy:
Werner Dobrautz, Oskar Weser, Nikolay A. Bogdanov, Ali Alavi, Giovanni Li Manni
Opublikowane w:
Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jctc.1c00589
Autorzy:
Thomas Schraivogel, Evelin Martine Christlmaier, Pablo López Ríos, Ali Alavi, Daniel Kats
Opublikowane w:
Journal of Chemical Physics, Numer 158, 2023, Strona(/y) 214106, ISSN 0021-9606
Wydawca:
American Institute of Physics
DOI:
10.1063/5.0151412
Autorzy:
Saverio Moroni, Francesco Ancilotto, Pier Luigi Silvestrelli, Luciano Reatto
Opublikowane w:
Physical Review B, Numer 103/17, 2021, ISSN 2469-9950
Wydawca:
American Physical Society
DOI:
10.1103/physrevb.103.174514
Autorzy:
Michał Hapka, Agnieszka Krzeminska, Marcin Modrzejewski, Michał Przybytek, Katarzyna Pernal
Opublikowane w:
The Journal of Physical Chemistry Letters, Numer vol. 14, 2023, Strona(/y) 6895–6903, ISSN 0002-7863
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jpclett.3c01568
Autorzy:
Bing Huang, O. Anatole von Lilienfeld
Opublikowane w:
Chemical Reviews, 2021, ISSN 0009-2665
Wydawca:
American Chemical Society
DOI:
10.1021/acs.chemrev.0c01303
Autorzy:
T. Morresi, L. Paulatto, R. Vuilleumier, M. Casula
Opublikowane w:
The Journal of Chemical Physics, Numer 154/22, 2021, Strona(/y) 224108, ISSN 0021-9606
Wydawca:
American Institute of Physics
DOI:
10.1063/5.0050450
Autorzy:
Tommaso Morresi, Rodolphe Vuilleumier, and Michele Casula
Opublikowane w:
Phys. Rev. B 106, 054109, Numer Phys. Rev. B 106, 054109, 2022, Strona(/y) Phys. Rev. B 106, 054109, ISSN 2469-9950
Wydawca:
APS Librarian Portal
DOI:
10.1103/physrevb.106.054109
Autorzy:
Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos, Ali Alavi, Daniel Kats
Opublikowane w:
Journal of Chemical Physics, Numer 159, 2023, Strona(/y) 14113, ISSN 0021-9606
Wydawca:
American Institute of Physics
DOI:
10.1063/5.0154445
Autorzy:
Maria Hellgren, Damian Contant, Thomas Pitts, Michele Casula
Opublikowane w:
Phys. Rev. Research 4, L042009, Numer Phys. Rev. Research 4, L042009, 2022, Strona(/y) Phys. Rev. Research 4, L042009, ISSN 2643-1564
Wydawca:
APS
DOI:
10.1103/physrevresearch.4.l042009
Autorzy:
Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Opublikowane w:
Journal of Chemical Theory and Computation, Numer 19 (15), 2023, Strona(/y) 4883, ISSN 1549-9618
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jctc.3c00257
Autorzy:
Mohammad Reza Jangrouei, Agnieszka Krzeminska, Michał Hapka, Ewa Pastorczak, Katarzyna Pernal
Opublikowane w:
Journal of Chemical Theory and Computation, Numer vol. 18, 2022, Strona(/y) 3497–3511, ISSN 0002-7863
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jctc.2c00221
Autorzy:
Piotr H. Kowalski, Agnieszka Krzemińska, Katarzyna Pernal, Ewa Pastorczak
Opublikowane w:
J. Phys. Chem. A 2022, 126, 1312−1319, Numer J. Phys. Chem. A 2022, 126, 1312−1319, 2022, Strona(/y) J. Phys. Chem. A 2022, 126, 1312−1319, ISSN 0002-7863
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jpca.2c00004
Autorzy:
Dirk Bakowies, O. Anatole von Lilienfeld
Opublikowane w:
Journal of Chemical Theory and Computation, Numer 17/8, 2021, Strona(/y) 4872-4890, ISSN 1549-9618
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jctc.1c00474
Autorzy:
Raghavendra Meena, Guanna Li, Michele Casula
Opublikowane w:
J. Chem. Phys. 156, 084112 (2022), Numer J. Chem. Phys. 156, 084112 (2022), 2022, Strona(/y) J. Chem. Phys. 156, 084112 (2022), ISSN 2158-3226
Wydawca:
American Institute of Physics Inc.
DOI:
10.1063/5.0078234
Autorzy:
Félix Mouhat, Matteo Peria, Tommaso Morresi, Rodolphe Vuilleumier, Antonino Marco Saitta, Michele Casula
Opublikowane w:
Nature Communications, 2023, ISSN 1476-4687
Wydawca:
Nature Portfolio
DOI:
10.1038/s41467-023-42366-4
Autorzy:
Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich, Pierre-François Loos, Anthony Scemama
Opublikowane w:
Advances in Quantum Chemistry, Numer Volume 83, 2021, Pages 65-81, 2021, Strona(/y) Pages 65-81, ISSN 0065-3276
Wydawca:
Academic Press
DOI:
10.1016/bs.aiq.2021.04.001
Autorzy:
Abdallah Ammar, Emmanuel Giner, Anthony Scemama
Opublikowane w:
Journal of Chemical Theory and Computation, Numer 2022, 18, 9,, 2022, Strona(/y) 5325–5336, ISSN 1549-9618
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jctc.2c00556
Autorzy:
Ke Liao, Huanchen Zhai, Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos, Daniel Kats, Ali Alavi
Opublikowane w:
Journal of Chemical Theory and Computation, Numer 19, 2023, Strona(/y) 1734, ISSN 0065-7727
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jctc.2c01207
Autorzy:
Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Opublikowane w:
Journal of Chemical Physics, Numer 00219606, 2022, ISSN 0021-9606
Wydawca:
American Institute of Physics
DOI:
10.1063/5.0115524
Autorzy:
Andrea Tirelli, Giacomo Tenti, Kousuke Nakano, and Sandro Sorella
Opublikowane w:
Phys. Rev. B, Numer 106, 2022, Strona(/y) L041105, ISSN 0003-0503
Wydawca:
American Physical Society
DOI:
10.1103/physrevb.106.l041105
Autorzy:
Daria Drwal, Pavel Beran, Michał Hapka, Marcin Modrzejewski, Adam Sokół, Libor Veis, and Katarzyna Pernal
Opublikowane w:
J. Phys. Chem. Lett. 2022, 13, 4570−4578, Numer J. Phys. Chem. Lett. 2022, 13, 4570−4578, 2022, Strona(/y) J. Phys. Chem. Lett. 2022, 13, 4570−4578, ISSN 0002-7863
Wydawca:
American Chemical Society
DOI:
10.1021/acs.jpclett.2c00993
Wyszukiwanie danych OpenAIRE...
Podczas wyszukiwania danych OpenAIRE wystąpił błąd
Brak wyników