Deliverables Documents, reports (11) Report on algorithms for exascale robustness (fault tolerance and largescale communications) in QMC flagship codes. 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 Websites, patent fillings, videos etc. (2) TREX Web platform. TREX Web platform TREX Branding and communication kit. TREX Branding and communicationkit Open Research Data Pilot (1) Benchmark data for domain-specific and non-regression performance tests. Benchmark data for domainspecificand nonregression performance tests Publications Peer reviewed articles (20) Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation 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 A QMC Study of Cyanine Dyes 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 TREXIO: A file format and library for quantum chemistry 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 Range‐separated multiconfigurational density functional theory methods 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 Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization 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 Optimizing Jastrow factors for the transcorrelated method 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 Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene 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 Elucidating an Atmospheric Brown Carbon Species—Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning 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 The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry 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 Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters 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 Transcorrelated coupled cluster methods. II. Molecular systems 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 Localization versus inhomogeneous superfluidity: Submonolayer He 4 on fluorographene, hexagonal boron nitride, and graphene 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 Ab Initio Machine Learning in Chemical Compound Space 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 Probing anharmonic phonons by quantum correlators: A path integral approach 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 xTC: An efficient treatment of three-body interactions in transcorrelated methods 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 Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F) 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 Spin adaptation with determinant-based selected configuration interaction 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 Optimization of large determinant expansions in quantum Monte Carlo 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 """Density Matrix Renormalization Group for TranscorrelatedHamiltonians: Ground and Excited States in Molecules""" 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 Extension of selected configuration interaction for transcorrelated methods 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 Searching for OpenAIRE data... There was an error trying to search data from OpenAIRE No results available
