Targeting Real chemical accuracy at the EXascale

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Risultati finali

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.

TREX Web platform.

TREX Web platform

TREX Branding and communication kit.

TREX Branding and communicationkit

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

Pubblicazioni

Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation

Autori: Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld
Pubblicato in: The Journal of Chemical Physics, Numero 154/13, 2021, Pagina/e 134113, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0041548

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

Autori: Werner Dobrautz*, Oskar Weser, Nikolay A. Bogdanov, Ali Alavi, and Giovanni Li Manni*
Pubblicato in: J. Chem. Theory Comput. 2021, 17, 9, 5684–5703, Numero J. Chem. Theory Comput. 2021, 17, 9, 5684–5703, 2021, Pagina/e J. Chem. Theory Comput. 2021, 17, 9, 5684–5703, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.1c00589

Role of Spin Polarization and Dynamic Correlation in Singlet−Triplet Gap Inversion of Heptazine Derivatives

Autori: Daria Drwal, Mikulas Matousek, Pavlo Golub, Aleksandra Tucholska, Michał Hapka, Jiri Brabec, Libor Veis, and Katarzyna Pernal
Pubblicato in: J. Chem. Theory Comput, Numero J. Chem. Theory Comput. 2023, 19, 21, 7606–7616, 2023, Pagina/e J. Chem. Theory Comput. 2023, 19, 21, 7606–7616, ISSN 1549-9626
Editore: Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.3c00781

Quantum phase diagram of high-pressure hydrogen

Autori: Lorenzo Monacelli, Michele Casula, Kousuke Nakano, Sandro Sorella, Francesco Mauri
Pubblicato in: Nature Physics, 2023, ISSN 1476-4687
Editore: Nature Portfolio
DOI: 10.1038/s41567-023-01960-5

Straintronics with single-layer MoS 2 : A quantum Monte Carlo study

Autori: Y. Huang, M. Manzoor, J. Brndiar, M. Milivojevic, and I. Štich
Pubblicato in: Phys. Rev. Research 6, 2024, ISSN 2643-1564
Editore: American Physical Society
DOI: 10.1103/physrevresearch.6.013007

Quantum Rényi entropy by optimal thermodynamic integration paths

Autori: Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier
Pubblicato in: Phys. Rev. Research 4, L032002, Numero Phys. Rev. Research 4, L032002, 2022, Pagina/e Phys. Rev. Research 4, L032002, ISSN 2643-1564
Editore: APS Physical Review Research
DOI: 10.1103/physrevresearch.4.l032002

A QMC Study of Cyanine Dyes

Autori: Alice Cuzzocrea; Saverio Moroni; Anthony Scemama; Claudia Filippi
Pubblicato in: Journal of chemical theory and computation, Numero 18, 2,, 2022, Pagina/e 1089–1095, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.1c01162

TREXIO: A file format and library for quantum chemistry

Autori: 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
Pubblicato in: Journal of Chemical Physics, Numero Volume 158, 2023, Pagina/e 174801, ISSN 1551-7616
Editore: AIP Publishing
DOI: 10.1063/5.0148161

Range‐separated multiconfigurational density functional theory methods

Autori: Katarzyna Pernal, Michał Hapka
Pubblicato in: WIREs Computational Molecular Science, 2021, ISSN 1759-0876
Editore: John Wiley & Sons Inc.
DOI: 10.1002/wcms.1566

Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization

Autori: Stuart Shepard, Ramón L. Panadés-Barrueta, Saverio Moroni, Anthony Scemama, Claudia Filippi
Pubblicato in: Journal of Chemical Theory and Computation, Numero 15499618, 2022, Pagina/e 6722-6731, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.2c00769

Optimizing Jastrow factors for the transcorrelated method

Autori: J. Philip Haupt, Seyed Mohammadreza Hosseini, Pablo Lopez Rios, Werner Dobrautz, Aron Cohen, Ali Alavi
Pubblicato in: Journal of Chemical Physics, Numero 158, 2023, Pagina/e 224105, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0147877

Heat Flux for Semilocal Machine-Learning Potentials

Autori: Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, Matthias Rupp
Pubblicato in: Physical Review B, 2023, Pagina/e L100302, ISSN 0003-0503
Editore: American Physical Society
DOI: 10.1103/physrevb.108.l100302

Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene

Autori: Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama
Pubblicato in: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.1c00212

Autori: Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Pubblicato in: J. Chem. Phys., Numero 159 (11), 2023, Pagina/e 114121, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0163831

Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics

Autori: Romain Taureau, Marco Cherubini, Tommaso Morresi, Michele Casula
Pubblicato in: npj computational materials, Numero 10, 2024, ISSN 0028-0836
Editore: Nature Publishing Group
DOI: 10.1038/s41524-024-01239-0

Mechanocatalysis of CO to CO 2 on TiO 2 Surface Controlled at Atomic Scale

Autori: Y. Adachi, R. Turanský, J. Brndiar, K. Tokár, Q. Zhu, H. F. Wen, Y. Sugawara, I. Štich, and Y. J. Li
Pubblicato in: Nano Research, 2024, ISSN 1936-4725
Editore: Springer
DOI: 10.1007/s12274-024-6539-z

Elucidating an Atmospheric Brown Carbon Species—Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning

Autori: Enrico Tapavicza, Guido Falk von Rudorff, David O. De Haan, Mario Contin, Christian George, Matthieu Riva, O. Anatole von Lilienfeld
Pubblicato in: Environmental Science & Technology, Numero 55/12, 2021, Pagina/e 8447-8457, ISSN 0013-936X
Editore: American Chemical Society
DOI: 10.1021/acs.est.1c00885

Compactification of Determinant Expansions via Transcorrelation

Autori: Abdallah Ammar, Anthony Scemama, Pierre-François Loos, Emmanuel Giner
Pubblicato in: Journal of chemical physics, Numero Journal of chemical physics, 2024, Pagina/e In press, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.48550/arxiv.2405.02640

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Autori: 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
Pubblicato in: Journal of Chemical Theory and Computation, 2023, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.3c00182

Accurate Quantum Monte Carlo Forces for Machine-Learned Force Fields: Ethanol as a Benchmark

Autori: E. Slootman, I. Poltavsky, R. Shinde, J. Cocomello, S. Moroni, A. Tkatchenko, C. Filippi
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2024, Pagina/e 6020-6027, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.4c00498

Colossal band gap response of single-layer phosphorene to strain predicted by quantum Monte Carlo

Autori: Y. Huang, A. Faizan, M. Manzoor, J. Brndiar, L. Mitas, J. Fabian, and I. Štich
Pubblicato in: Phys. Rev. Research 5, 2023, ISSN 0003-0503
Editore: American Physical Society
DOI: 10.1103/physrevresearch.5.033223

Proximity-enabled control of spin-orbit coupling in phosphorene symmetrically and asymmetrically encapsulated by WSe 2 monolayers

Autori: M. Milivojević, M. Gmitra, M. Kurpas, I. Štich, and J. Fabian
Pubblicato in: Phys. Rev. B 109, 2024, ISSN 0003-0503
Editore: American Physical Society
DOI: 10.1103/physrevb.109.075305

Ultra-Fast Interpretable Machine-Learning Potentials

Autori: Stephen R. Xie, Matthias Rupp, Richard G. Hennig
Pubblicato in: npj Computational Materials, 2023, Pagina/e 162, ISSN 2057-3960
Editore: Springer Nature
DOI: 10.1038/s41524-023-01092-7

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

Autori: Werner Dobrautz, Oskar Weser, Nikolay A. Bogdanov, Ali Alavi, Giovanni Li Manni
Pubblicato in: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.1c00589

Tip-activated single-atom catalysis: CO oxidation on Au adatom on oxidized rutile TiO 2 surface

Autori: Y. Adachi, J. Brndiar, M. Konôpka, R. Turanský, Q. Zhu, H. F. Wen, Y. Sugawara, L. Kantorovich, I. Štich, and Y. J. Li
Pubblicato in: Vol 9, Numero 39, 2023, ISSN 2375-2548
Editore: Science
DOI: 10.1126/sciadv.adi4799

Transcorrelated coupled cluster methods. II. Molecular systems

Autori: Thomas Schraivogel, Evelin Martine Christlmaier, Pablo López Ríos, Ali Alavi, Daniel Kats
Pubblicato in: Journal of Chemical Physics, Numero 158, 2023, Pagina/e 214106, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0151412

Localization versus inhomogeneous superfluidity: Submonolayer He 4 on fluorographene, hexagonal boron nitride, and graphene

Autori: Saverio Moroni, Francesco Ancilotto, Pier Luigi Silvestrelli, Luciano Reatto
Pubblicato in: Physical Review B, Numero 103/17, 2021, ISSN 2469-9950
Editore: American Physical Society
DOI: 10.1103/physrevb.103.174514

Energy Derivatives in Real-Space Diffusion Monte Carlo

Autori: Jesse van Rhijn; Claudia Filippi; Stefania De Palo; and Saverio Moroni
Pubblicato in: J. Chem. Theory Comput., 2022, Pagina/e 2022, 18, 1, 118–123, ISSN 0002-7863
Editore: 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

Autori: Michał Hapka, Agnieszka Krzeminska, Marcin Modrzejewski, Michał Przybytek, Katarzyna Pernal
Pubblicato in: The Journal of Physical Chemistry Letters, Numero vol. 14, 2023, Pagina/e 6895–6903, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.3c01568

Proximity-induced spin-orbit coupling in phosphorene on a WSe2 monolayer

Autori: M. Milivojević, M. Gmitra, M. Kurpas, I. Štich, and J. Fabian
Pubblicato in: Phys. Rev. B 108, 115311, 2023, ISSN 0003-0503
Editore: American Physical Society
DOI: 10.1103/physrevb.108.115311

Ab Initio Machine Learning in Chemical Compound Space

Autori: Bing Huang, O. Anatole von Lilienfeld
Pubblicato in: Chemical Reviews, 2021, ISSN 0009-2665
Editore: American Chemical Society
DOI: 10.1021/acs.chemrev.0c01303

Probing anharmonic phonons by quantum correlators: A path integral approach

Autori: T. Morresi, L. Paulatto, R. Vuilleumier, M. Casula
Pubblicato in: The Journal of Chemical Physics, Numero 154/22, 2021, Pagina/e 224108, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0050450

Hydrogen phase-IV characterization by full account of quantum anharmonicity

Autori: Tommaso Morresi, Rodolphe Vuilleumier, and Michele Casula
Pubblicato in: Phys. Rev. B 106, 054109, Numero Phys. Rev. B 106, 054109, 2022, Pagina/e Phys. Rev. B 106, 054109, ISSN 2469-9950
Editore: APS Librarian Portal
DOI: 10.1103/physrevb.106.054109

xTC: An efficient treatment of three-body interactions in transcorrelated methods

Autori: Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos, Ali Alavi, Daniel Kats
Pubblicato in: Journal of Chemical Physics, Numero 159, 2023, Pagina/e 14113, ISSN 0021-9606
Editore: 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

Autori: Maria Hellgren, Damian Contant, Thomas Pitts, Michele Casula
Pubblicato in: Phys. Rev. Research 4, L042009, Numero Phys. Rev. Research 4, L042009, 2022, Pagina/e Phys. Rev. Research 4, L042009, ISSN 2643-1564
Editore: 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

Autori: Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Pubblicato in: Journal of Chemical Theory and Computation, Numero 19 (15), 2023, Pagina/e 4883, ISSN 1549-9618
Editore: 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

Autori: Mohammad Reza Jangrouei, Agnieszka Krzeminska, Michał Hapka, Ewa Pastorczak, Katarzyna Pernal
Pubblicato in: Journal of Chemical Theory and Computation, Numero vol. 18, 2022, Pagina/e 3497–3511, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.2c00221

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

Autori: Piotr H. Kowalski, Agnieszka Krzemińska, Katarzyna Pernal, Ewa Pastorczak
Pubblicato in: J. Phys. Chem. A 2022, 126, 1312−1319, Numero J. Phys. Chem. A 2022, 126, 1312−1319, 2022, Pagina/e J. Phys. Chem. A 2022, 126, 1312−1319, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.2c00004

Diffusion Monte Carlo using domains in configuration space

Autori: Roland Assaraf, Emmanuel Giner, Vijay Gopal Chilkuri, Pierre-Francois Loos, Anthony Scemama, Michel Caffarel
Pubblicato in: Physical Review B, Numero 107 (3), 2023, Pagina/e 35130, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1103/physrevb.107.035130

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

Autori: Dirk Bakowies, O. Anatole von Lilienfeld
Pubblicato in: Journal of Chemical Theory and Computation, Numero 17/8, 2021, Pagina/e 4872-4890, ISSN 1549-9618
Editore: 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

Autori: Raghavendra Meena, Guanna Li, Michele Casula
Pubblicato in: J. Chem. Phys. 156, 084112 (2022), Numero J. Chem. Phys. 156, 084112 (2022), 2022, Pagina/e J. Chem. Phys. 156, 084112 (2022), ISSN 2158-3226
Editore: 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

Autori: Félix Mouhat, Matteo Peria, Tommaso Morresi, Rodolphe Vuilleumier, Antonino Marco Saitta, Michele Casula
Pubblicato in: Nature Communications, 2023, ISSN 1476-4687
Editore: Nature Portfolio
DOI: 10.1038/s41467-023-42366-4

Spin adaptation with determinant-based selected configuration interaction

Autori: Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich, Pierre-François Loos, Anthony Scemama
Pubblicato in: Advances in Quantum Chemistry, Numero Volume 83, 2021, Pages 65-81, 2021, Pagina/e Pages 65-81, ISSN 0065-3276
Editore: Academic Press
DOI: 10.1016/bs.aiq.2021.04.001

Optimization of large determinant expansions in quantum Monte Carlo

Autori: Abdallah Ammar, Emmanuel Giner, Anthony Scemama
Pubblicato in: Journal of Chemical Theory and Computation, Numero 2022, 18, 9,, 2022, Pagina/e 5325–5336, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.2c00556

"""Density Matrix Renormalization Group for TranscorrelatedHamiltonians: Ground and Excited States in Molecules"""

Autori: Ke Liao, Huanchen Zhai, Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos, Daniel Kats, Ali Alavi
Pubblicato in: Journal of Chemical Theory and Computation, Numero 19, 2023, Pagina/e 1734, ISSN 0065-7727
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.2c01207

Extension of selected configuration interaction for transcorrelated methods

Autori: Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Pubblicato in: Journal of Chemical Physics, Numero 00219606, 2022, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0115524

High-pressure hydrogen by machine learning and quantum Monte Carlo

Autori: Andrea Tirelli, Giacomo Tenti, Kousuke Nakano, and Sandro Sorella
Pubblicato in: Phys. Rev. B, Numero 106, 2022, Pagina/e L041105, ISSN 0003-0503
Editore: American Physical Society
DOI: 10.1103/physrevb.106.l041105

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

Autori: Daria Drwal, Pavel Beran, Michał Hapka, Marcin Modrzejewski, Adam Sokół, Libor Veis, and Katarzyna Pernal
Pubblicato in: J. Phys. Chem. Lett. 2022, 13, 4570−4578, Numero J. Phys. Chem. Lett. 2022, 13, 4570−4578, 2022, Pagina/e J. Phys. Chem. Lett. 2022, 13, 4570−4578, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.2c00993

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