Targeting Real chemical accuracy at the EXascale

Project Information

TREX

Grant agreement ID: 952165

DOI 10.3030/952165

Project closed

EC signature date 6 August 2020

Start date 1 October 2020

End date 31 March 2024

Funded under

• EXCELLENT SCIENCE - Research Infrastructures

Total cost € 4 998 847,50

EU contribution € 4 998 847,50

Coordinated by

UNIVERSITEIT TWENTE
Netherlands

Deliverables

Documents, reports (22)

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 release of transferable QMC-quality ML models.

Report on release of transferableQMC-quality ML models.

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 final release of TREX platform with inter-operable flagship codes.

Report on final release of TREXplatform with inter-operable flagshipcodes.

Report on the final release of the I/O library.

Report on the final release of the IOlibrary

Report on the reduction of numerical precision for computation and I/O.

Report on the reduction of numericalprecision for computation and I/O.

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 ML results delivered for water systems.

Report on ML results delivered forwater systems.

TREX Blueprint distributed at Final- Results-Oriented Event.

TREX Blueprint distributed at Final-Results-Oriented Event.

Report on final release of open-source human-readable implementation of the libraries.

Report on final release of open-sourcehuman-readable implementation of thelibraries.

Report of final public release of highperformance software components

Report of final public release of high performance software components

Communication, dissemination, and stakeholders-engagement final report.
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

Final report on all demonstrations.
First report on the status of organisation of training events and activities, including validation surveys.

First report on the status of organisationof training events and activities,including validation surveys.

Final report on training, including validation surveys, training assessment recommendations, and lessons learned.

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 (2)

Datasets made available for benchmarking and ML modelling.
Benchmark data for domain-specific and non-regression performance tests.

Benchmark data for domainspecificand nonregression performance tests

Publications

Peer reviewed articles (38)

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

Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters

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

Quantum phase diagram of high-pressure hydrogen

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

Quantum Rényi entropy by optimal thermodynamic integration paths

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

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

Heat Flux for Semilocal Machine-Learning Potentials

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

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

"""Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factor"""

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

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

Compactification of Determinant Expansions via Transcorrelation

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

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

Ultra-Fast Interpretable Machine-Learning Potentials

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

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

Energy Derivatives in Real-Space Diffusion Monte Carlo

Author(s): Jesse van Rhijn; Claudia Filippi; Stefania De Palo; and Saverio Moroni
Published in: J. Chem. Theory Comput., 2022, Page(s) 2022, 18, 1, 118–123, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c00496

Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions

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

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

Hydrogen phase-IV characterization by full account of quantum anharmonicity

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

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

High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations

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

Biorthonormal orbital optimization with a cheap core-electron free three-body correlation factor for Quantum Monte Carlo and Transcorrelation

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

Dispersion Interactions in Exciton-Localized States. Theory and Applications to π–π* and n−π* Excited States

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

Dispersion Interactions between Molecules in and out of Equilibrium Geometry: Visualization and Analysis

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

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

Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory

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

Thermal Dependence of the Hydrated Proton and Optimal Proton Transfer in the Protonated Water Hexamer

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

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

High-pressure hydrogen by machine learning and quantum Monte Carlo

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

Efficient Adiabatic Connection Approach for Strongly Correlated Systems: Application to Singlet−Triplet Gaps of Biradicals

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