ERD

Periodic Reporting for period 2 - TREX (Targeting Real chemical accuracy at the EXascale)

Project: TREX

Updated at: 01-01-2025

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Project acronym TREX

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

Project: TREX

Updated at: 01-01-2025

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Project acronym TREX

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

Project: TREX

Updated at: 01-01-2025

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Project acronym TREX

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

Project: TREX

Updated at: 01-01-2025

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Project acronym TREX

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

Project: TREX

Updated at: 01-01-2025

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Project acronym TREX

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

Project: TREX

Updated at: 01-01-2025

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Project acronym TREX

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

Project: TREX

Updated at: 01-01-2025

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Project acronym TREX

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

Project: TREX

Updated at: 01-01-2025

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Project acronym TREX

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

Project: TREX

Updated at: 01-01-2025

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Project acronym TREX

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

Project: TREX

Updated at: 31-08-2024

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Project acronym TREX

Diffusion Monte Carlo using domains in configuration space

Project: TREX

Updated at: 08-08-2024

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Project acronym TREX

Communication, dissemination, and stakeholders-engagement final report.

Project: TREX

Updated at: 30-07-2024

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Project acronym TREX

Final report on all demonstrations.

Project: TREX

Updated at: 30-07-2024

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Project acronym TREX

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

Project: TREX

Updated at: 30-07-2024

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Project acronym TREX

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

Project: TREX

Updated at: 30-07-2024

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Project acronym TREX

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

Project: TREX

Updated at: 30-07-2024

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Project acronym TREX

Report of final public release of highperformance software components

Project: TREX

Updated at: 30-07-2024

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Project acronym TREX

Datasets made available for benchmarking and ML modelling.

Project: TREX

Updated at: 30-07-2024

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Project acronym TREX

TREX Blueprint distributed at Final- Results-Oriented Event.

Project: TREX

Updated at: 30-07-2024

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Project acronym TREX

Report on ML results delivered for water systems.

Project: TREX

Updated at: 30-07-2024

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Project acronym TREX

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

Project: TREX

Updated at: 30-07-2024

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Project acronym TREX

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

Project: TREX

Updated at: 30-07-2024

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Project acronym TREX

Report on release of transferable QMC-quality ML models.

Project: TREX

Updated at: 30-07-2024

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Project acronym TREX

Energy Derivatives in Real-Space Diffusion Monte Carlo

Project: TREX

Updated at: 18-07-2024

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Project acronym TREX

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

Project: TREX

Updated at: 19-06-2024

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Project acronym TREX

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

Project: TREX

Updated at: 19-06-2024

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Project acronym TREX

Hydrogen phase-IV characterization by full account of quantum anharmonicity

Project: TREX

Updated at: 19-06-2024

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Project acronym TREX

Quantum Rényi entropy by optimal thermodynamic integration paths

Project: TREX

Updated at: 19-06-2024

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Project acronym TREX

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

Project: TREX

Updated at: 14-06-2024

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Project acronym TREX

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

Project: TREX

Updated at: 14-06-2024

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Project acronym TREX

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