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Targeting Real chemical accuracy at the EXascale

Deliverables

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

Benchmark data for domain-specific and non-regression performance tests.

Benchmark data for domainspecificand nonregression performance tests

Publications

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, 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, 18, 2,, 2022, Page(s) 1089–1095, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c01162

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, 15499618, 2022, Page(s) 6722-6731, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.2c00769

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, 55/12, 2021, Page(s) 8447-8457, ISSN 0013-936X
Publisher: American Chemical Society
DOI: 10.1021/acs.est.1c00885

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

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, 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, 154/22, 2021, Page(s) 224108, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0050450

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, 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, 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, 2022, 18, 9,, 2022, Page(s) 5325–5336, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.2c00556

Extension of selected configuration interaction for transcorrelated methods

Author(s): Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Published in: Journal of Chemical Physics, 00219606, 2022, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0115524