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