Deliverables
Report on algorithms for exascalerobustness fault tolerance and largescalecommunications in QMCflagship codes
Report on prerelease of opensourcehumanreadable implementation of thelibrary with a clear documentation ofAPI and test cases and the associatedcontinuous integration software
Communication dissemination andstakeholdersengagement interimreport and user uptake updates
Project handbook including CoEgovernance structure and associatedinfrastructure as well as projectoperational guidelines
Report on the final release of the IOlibrary
TREX Training and Education Strategyand Plan with subsequent updates
Report on prerelease of an integrated platform with interoperable OpenSource flagship codes including the IO and gradually the QMCkl libraries
Communication dissemination andstakeholdersengagement strategy andplan
Initial report on the performancecharacteristics on relevant hardwarefor upcoming supercomputers
Report on initial public release ofhighperformance softwarecomponents
Report on a first alpha release of theIO library ready for WP4
TREX Web platform
TREX Branding and communicationkit
Benchmark data for domainspecificand nonregression performance tests
Searching for OpenAIRE data...
Publications
Author(s): Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld
Published in: The Journal of Chemical Physics, 154/13, 2021, Page(s) 134113, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0041548
Author(s): Alice Cuzzocrea; Saverio Moroni; Anthony Scemama; Claudia Filippi
Published in: Journal of chemical theory and computation, 18, 2,, 2022, Page(s) 1089–1095, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c01162
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): 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): 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, 55/12, 2021, Page(s) 8447-8457, ISSN 0013-936X
Publisher: American Chemical Society
DOI: 10.1021/acs.est.1c00885
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): Saverio Moroni, Francesco Ancilotto, Pier Luigi Silvestrelli, Luciano Reatto
Published in: Physical Review B, 103/17, 2021, ISSN 2469-9950
Publisher: American Physical Society
DOI: 10.1103/physrevb.103.174514
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, 154/22, 2021, Page(s) 224108, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0050450
Author(s): Dirk Bakowies, O. Anatole von Lilienfeld
Published in: Journal of Chemical Theory and Computation, 17/8, 2021, Page(s) 4872-4890, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c00474
Author(s): Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich, Pierre-François Loos, Anthony Scemama
Published in: Advances in Quantum Chemistry, 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