Targeting Real chemical accuracy at the EXascale

CORDIS fournit des liens vers les livrables publics et les publications des projets HORIZON.

Les liens vers les livrables et les publications des projets du 7e PC, ainsi que les liens vers certains types de résultats spécifiques tels que les jeux de données et les logiciels, sont récupérés dynamiquement sur OpenAIRE .

Livrables

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

Publications

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

Auteurs: Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld
Publié dans: The Journal of Chemical Physics, Numéro 154/13, 2021, Page(s) 134113, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0041548

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

Auteurs: Werner Dobrautz*, Oskar Weser, Nikolay A. Bogdanov, Ali Alavi, and Giovanni Li Manni*
Publié dans: J. Chem. Theory Comput. 2021, 17, 9, 5684–5703, Numéro J. Chem. Theory Comput. 2021, 17, 9, 5684–5703, 2021, Page(s) J. Chem. Theory Comput. 2021, 17, 9, 5684–5703, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.1c00589

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

Auteurs: Daria Drwal, Mikulas Matousek, Pavlo Golub, Aleksandra Tucholska, Michał Hapka, Jiri Brabec, Libor Veis, and Katarzyna Pernal
Publié dans: J. Chem. Theory Comput, Numéro J. Chem. Theory Comput. 2023, 19, 21, 7606–7616, 2023, Page(s) J. Chem. Theory Comput. 2023, 19, 21, 7606–7616, ISSN 1549-9626
Éditeur: Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.3c00781

Quantum phase diagram of high-pressure hydrogen

Auteurs: Lorenzo Monacelli, Michele Casula, Kousuke Nakano, Sandro Sorella, Francesco Mauri
Publié dans: Nature Physics, 2023, ISSN 1476-4687
Éditeur: Nature Portfolio
DOI: 10.1038/s41567-023-01960-5

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

Auteurs: Y. Huang, M. Manzoor, J. Brndiar, M. Milivojevic, and I. Štich
Publié dans: Phys. Rev. Research 6, 2024, ISSN 2643-1564
Éditeur: American Physical Society
DOI: 10.1103/physrevresearch.6.013007

Quantum Rényi entropy by optimal thermodynamic integration paths

Auteurs: Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier
Publié dans: Phys. Rev. Research 4, L032002, Numéro Phys. Rev. Research 4, L032002, 2022, Page(s) Phys. Rev. Research 4, L032002, ISSN 2643-1564
Éditeur: APS Physical Review Research
DOI: 10.1103/physrevresearch.4.l032002

A QMC Study of Cyanine Dyes

Auteurs: Alice Cuzzocrea; Saverio Moroni; Anthony Scemama; Claudia Filippi
Publié dans: Journal of chemical theory and computation, Numéro 18, 2,, 2022, Page(s) 1089–1095, ISSN 0002-7863
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.1c01162

TREXIO: A file format and library for quantum chemistry

Auteurs: 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
Publié dans: Journal of Chemical Physics, Numéro Volume 158, 2023, Page(s) 174801, ISSN 1551-7616
Éditeur: AIP Publishing
DOI: 10.1063/5.0148161

Range‐separated multiconfigurational density functional theory methods

Auteurs: Katarzyna Pernal, Michał Hapka
Publié dans: WIREs Computational Molecular Science, 2021, ISSN 1759-0876
Éditeur: John Wiley & Sons Inc.
DOI: 10.1002/wcms.1566

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

Auteurs: Stuart Shepard, Ramón L. Panadés-Barrueta, Saverio Moroni, Anthony Scemama, Claudia Filippi
Publié dans: Journal of Chemical Theory and Computation, Numéro 18, 2022, Page(s) 6722-6731, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.2c00769

Optimizing Jastrow factors for the transcorrelated method

Auteurs: J. Philip Haupt, Seyed Mohammadreza Hosseini, Pablo Lopez Rios, Werner Dobrautz, Aron Cohen, Ali Alavi
Publié dans: Journal of Chemical Physics, Numéro 158, 2023, Page(s) 224105, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0147877

Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations

Auteurs: Stuart Shepard, Anthony Scemama, Saverio Moroni, Claudia Filippi
Publié dans: The Journal of Chemical Physics, Numéro 163, 2025, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0272733

Heat Flux for Semilocal Machine-Learning Potentials

Auteurs: Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, Matthias Rupp
Publié dans: Physical Review B, 2023, Page(s) L100302, ISSN 0003-0503
Éditeur: American Physical Society
DOI: 10.1103/physrevb.108.l100302

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

Auteurs: Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama
Publié dans: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.1c00212

Auteurs: Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Publié dans: J. Chem. Phys., Numéro 159 (11), 2023, Page(s) 114121, ISSN 0021-9606
Éditeur: 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

Auteurs: Romain Taureau, Marco Cherubini, Tommaso Morresi, Michele Casula
Publié dans: npj computational materials, Numéro 10, 2024, ISSN 0028-0836
Éditeur: Nature Publishing Group
DOI: 10.1038/s41524-024-01239-0

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

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

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

Auteurs: Enrico Tapavicza, Guido Falk von Rudorff, David O. De Haan, Mario Contin, Christian George, Matthieu Riva, O. Anatole von Lilienfeld
Publié dans: Environmental Science & Technology, Numéro 55/12, 2021, Page(s) 8447-8457, ISSN 0013-936X
Éditeur: American Chemical Society
DOI: 10.1021/acs.est.1c00885

Compactification of Determinant Expansions via Transcorrelation

Auteurs: Abdallah Ammar, Anthony Scemama, Pierre-François Loos, Emmanuel Giner
Publié dans: Journal of chemical physics, Numéro Journal of chemical physics, 2024, Page(s) In press, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.48550/arxiv.2405.02640

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

Auteurs: 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
Publié dans: Journal of Chemical Theory and Computation, 2023, ISSN 0002-7863
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.3c00182

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

Auteurs: E. Slootman, I. Poltavsky, R. Shinde, J. Cocomello, S. Moroni, A. Tkatchenko, C. Filippi
Publié dans: Journal of Chemical Theory and Computation, Numéro 20, 2024, Page(s) 6020-6027, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.4c00498

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

Auteurs: Y. Huang, A. Faizan, M. Manzoor, J. Brndiar, L. Mitas, J. Fabian, and I. Štich
Publié dans: Phys. Rev. Research 5, 2023, ISSN 0003-0503
Éditeur: 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

Auteurs: M. Milivojević, M. Gmitra, M. Kurpas, I. Štich, and J. Fabian
Publié dans: Phys. Rev. B 109, 2024, ISSN 0003-0503
Éditeur: American Physical Society
DOI: 10.1103/physrevb.109.075305

Ultra-Fast Interpretable Machine-Learning Potentials

Auteurs: Stephen R. Xie, Matthias Rupp, Richard G. Hennig
Publié dans: npj Computational Materials, 2023, Page(s) 162, ISSN 2057-3960
Éditeur: Springer Nature
DOI: 10.1038/s41524-023-01092-7

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

Auteurs: Werner Dobrautz, Oskar Weser, Nikolay A. Bogdanov, Ali Alavi, Giovanni Li Manni
Publié dans: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Éditeur: 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

Auteurs: Y. Adachi, J. Brndiar, M. Konôpka, R. Turanský, Q. Zhu, H. F. Wen, Y. Sugawara, L. Kantorovich, I. Štich, and Y. J. Li
Publié dans: Vol 9, Numéro 39, 2023, ISSN 2375-2548
Éditeur: Science
DOI: 10.1126/sciadv.adi4799

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer

Auteurs: Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani, Dario Alfé, Tyler A. Anderson, Matteo Barborini, Anouar Benali, Michele Casula, Neil D. Drummond, Matúš Dubecký, Claudia Filippi, Paul R. C. Kent, Jaron T. Krogel, Pablo López Ríos, Arne Lüchow, Ye Luo, Angelos Michaelides, Lubos Mitas, Kousuke Nakano, Richard J. Needs, Manolo C. Per, Anthony Scemama, Jil Schultze, Ravindra Shinde,
Publié dans: The Journal of Chemical Physics, Numéro 163, 2025, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0272974

Auteurs: Thomas Schraivogel, Evelin Martine Christlmaier, Pablo López Ríos, Ali Alavi, Daniel Kats
Publié dans: Journal of Chemical Physics, Numéro 158, 2023, Page(s) 214106, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0151412

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

Auteurs: Saverio Moroni, Francesco Ancilotto, Pier Luigi Silvestrelli, Luciano Reatto
Publié dans: Physical Review B, Numéro 103/17, 2021, ISSN 2469-9950
Éditeur: American Physical Society
DOI: 10.1103/physrevb.103.174514

Energy Derivatives in Real-Space Diffusion Monte Carlo

Auteurs: Jesse van Rhijn; Claudia Filippi; Stefania De Palo; and Saverio Moroni
Publié dans: J. Chem. Theory Comput., 2022, Page(s) 2022, 18, 1, 118–123, ISSN 0002-7863
Éditeur: 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

Auteurs: Michał Hapka, Agnieszka Krzeminska, Marcin Modrzejewski, Michał Przybytek, Katarzyna Pernal
Publié dans: The Journal of Physical Chemistry Letters, Numéro vol. 14, 2023, Page(s) 6895–6903, ISSN 0002-7863
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpclett.3c01568

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

Auteurs: M. Milivojević, M. Gmitra, M. Kurpas, I. Štich, and J. Fabian
Publié dans: Phys. Rev. B 108, 115311, 2023, ISSN 0003-0503
Éditeur: American Physical Society
DOI: 10.1103/physrevb.108.115311

Ab Initio Machine Learning in Chemical Compound Space

Auteurs: Bing Huang, O. Anatole von Lilienfeld
Publié dans: Chemical Reviews, 2021, ISSN 0009-2665
Éditeur: American Chemical Society
DOI: 10.1021/acs.chemrev.0c01303

Probing anharmonic phonons by quantum correlators: A path integral approach

Auteurs: T. Morresi, L. Paulatto, R. Vuilleumier, M. Casula
Publié dans: The Journal of Chemical Physics, Numéro 154/22, 2021, Page(s) 224108, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0050450

Hydrogen phase-IV characterization by full account of quantum anharmonicity

Auteurs: Tommaso Morresi, Rodolphe Vuilleumier, and Michele Casula
Publié dans: Phys. Rev. B 106, 054109, Numéro Phys. Rev. B 106, 054109, 2022, Page(s) Phys. Rev. B 106, 054109, ISSN 2469-9950
Éditeur: APS Librarian Portal
DOI: 10.1103/physrevb.106.054109

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

Auteurs: Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos, Ali Alavi, Daniel Kats
Publié dans: Journal of Chemical Physics, Numéro 159, 2023, Page(s) 14113, ISSN 0021-9606
Éditeur: 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

Auteurs: Maria Hellgren, Damian Contant, Thomas Pitts, Michele Casula
Publié dans: Phys. Rev. Research 4, L042009, Numéro Phys. Rev. Research 4, L042009, 2022, Page(s) Phys. Rev. Research 4, L042009, ISSN 2643-1564
Éditeur: 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

Auteurs: Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Publié dans: Journal of Chemical Theory and Computation, Numéro 19 (15), 2023, Page(s) 4883, ISSN 1549-9618
Éditeur: 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

Auteurs: Mohammad Reza Jangrouei, Agnieszka Krzeminska, Michał Hapka, Ewa Pastorczak, Katarzyna Pernal
Publié dans: Journal of Chemical Theory and Computation, Numéro vol. 18, 2022, Page(s) 3497–3511, ISSN 0002-7863
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.2c00221

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

Auteurs: Piotr H. Kowalski, Agnieszka Krzemińska, Katarzyna Pernal, Ewa Pastorczak
Publié dans: J. Phys. Chem. A 2022, 126, 1312−1319, Numéro J. Phys. Chem. A 2022, 126, 1312−1319, 2022, Page(s) J. Phys. Chem. A 2022, 126, 1312−1319, ISSN 0002-7863
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpca.2c00004

Diffusion Monte Carlo using domains in configuration space

Auteurs: Roland Assaraf, Emmanuel Giner, Vijay Gopal Chilkuri, Pierre-Francois Loos, Anthony Scemama, Michel Caffarel
Publié dans: Physical Review B, Numéro 107 (3), 2023, Page(s) 35130, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1103/physrevb.107.035130

Shifting sands of hardware and software in exascale quantum mechanical simulations

Auteurs: Ravindra Shinde, Claudia Filippi, Anthony Scemama, William Jalby
Publié dans: Nature Reviews Physics, Numéro 25-Apr-25, 2025, ISSN 2522-5820
Éditeur: Springer Science and Business Media LLC
DOI: 10.1038/s42254-025-00823-7

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

Auteurs: Dirk Bakowies, O. Anatole von Lilienfeld
Publié dans: Journal of Chemical Theory and Computation, Numéro 17/8, 2021, Page(s) 4872-4890, ISSN 1549-9618
Éditeur: 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

Auteurs: Raghavendra Meena, Guanna Li, Michele Casula
Publié dans: J. Chem. Phys. 156, 084112 (2022), Numéro J. Chem. Phys. 156, 084112 (2022), 2022, Page(s) J. Chem. Phys. 156, 084112 (2022), ISSN 2158-3226
Éditeur: 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

Auteurs: Félix Mouhat, Matteo Peria, Tommaso Morresi, Rodolphe Vuilleumier, Antonino Marco Saitta, Michele Casula
Publié dans: Nature Communications, 2023, ISSN 1476-4687
Éditeur: Nature Portfolio
DOI: 10.1038/s41467-023-42366-4

Spin adaptation with determinant-based selected configuration interaction

Auteurs: Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich, Pierre-François Loos, Anthony Scemama
Publié dans: Advances in Quantum Chemistry, Numéro Volume 83, 2021, Pages 65-81, 2021, Page(s) Pages 65-81, ISSN 0065-3276
Éditeur: Academic Press
DOI: 10.1016/bs.aiq.2021.04.001

Optimization of large determinant expansions in quantum Monte Carlo

Auteurs: Abdallah Ammar, Emmanuel Giner, Anthony Scemama
Publié dans: Journal of Chemical Theory and Computation, Numéro 2022, 18, 9,, 2022, Page(s) 5325–5336, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.2c00556

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

Auteurs: Ke Liao, Huanchen Zhai, Evelin Martine Christlmaier, Thomas Schraivogel, Pablo López Ríos, Daniel Kats, Ali Alavi
Publié dans: Journal of Chemical Theory and Computation, Numéro 19, 2023, Page(s) 1734, ISSN 0065-7727
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.2c01207

Extension of selected configuration interaction for transcorrelated methods

Auteurs: Abdallah Ammar, Anthony Scemama, Emmanuel Giner
Publié dans: Journal of Chemical Physics, Numéro 00219606, 2022, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0115524

High-pressure hydrogen by machine learning and quantum Monte Carlo

Auteurs: Andrea Tirelli, Giacomo Tenti, Kousuke Nakano, and Sandro Sorella
Publié dans: Phys. Rev. B, Numéro 106, 2022, Page(s) L041105, ISSN 0003-0503
Éditeur: American Physical Society
DOI: 10.1103/physrevb.106.l041105

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

Auteurs: Daria Drwal, Pavel Beran, Michał Hapka, Marcin Modrzejewski, Adam Sokół, Libor Veis, and Katarzyna Pernal
Publié dans: J. Phys. Chem. Lett. 2022, 13, 4570−4578, Numéro J. Phys. Chem. Lett. 2022, 13, 4570−4578, 2022, Page(s) J. Phys. Chem. Lett. 2022, 13, 4570−4578, ISSN 0002-7863
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpclett.2c00993

Principal Deuterium Hugoniot via Quantum Monte Carlo and Δ-learning

Auteurs: Giacomo Tenti, Andrea Tirelli, Kousuke Nakano, Michele Casula, Sandro Sorella
Publié dans: arXiv preprint, 2023
Éditeur: Cornell University
DOI: 10.48550/arxiv.2301.01825

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