Publications

Want to learn more about TREX? On this page, you can find our archive of informative publication materials: reports, deliverables, presentations and articles from experts within the TREX community speaking about various TREX related topics. All the public materials published by TREX partners are available on the TREX Zenodo Community: Zenodo
Articles

Hydrogen phase-IV characterization by full account of quantum anharmonicity

Tommaso Morresi, Rodolphe Vuilleumier, Michele Casula

Articles

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

The Journal of Physical Chemistry A 2022, 126, 7, 1312–1319

Piotr H. Kowalski, Agnieszka Krzemińska, Katarzyna Pernal, Ewa Pastorczak

Articles

Quantum phase diagram of high-pressure hydrogen

Lorenzo Monacelli, Michele Casula, Kosuke Nakano, Sandro Sorella, Francesco Mauri

Articles

Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes

J. Chem. Theory Comput. 2022, 18, 2, 1089–1095

Alice Cuzzocrea, Saverio Moroni, Anthony Scemama, Claudia Filippi

Articles

Calculation of Rényi entropy in realistic quantum systems

Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier

Articles

Energy Derivatives in Real-Space Diffusion Monte Carlo

J. Chem. Theory Comput. 2022, 18, 1, 118–123

Jesse van Rhijn, Claudia Filippi, Stefania De Palo, Saverio Moroni

Reports

A new generation of HPC developers using quantum Monte Carlo (QMC) methods is growing

Outcomes of the first TREX e-School on Quantum Monte Carlo with TurboRVB

Quantum Monte Carlo (QMC) methods have never been so appealing according to the engagement rate of the first edition of the TREX e-School on Quantum Monte Carlo. Jointly organised by TREX, the Centre of Excellence in

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Articles

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

J. Chem. Phys. 156, 084112 (2022)

Raghavendra Meena, Guanna Li, Michele Casula

Presentations

TREX Targeting REal Accuracy at eXascale at CECAM Workshop

Articles

Ultra-fast interpretable machine-learning potentials

Chemical Physics (2021)

Stephen R. Xie, Matthias Rupp, Richard G. Hennig

Articles

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

Chemical Theory Comput. 17, 5684–5703 (2021)

Werner Dobrautz, Oskar Weser, Nikolay A. Bogdanov, Ali Alavi, Giovanni Li Manni