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

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

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

Articles

Range-separated multiconfigurational density functional theory methods

WIREs Compututational Molecular Science (2021)

Katarzyna Pernal, Michał Hapka

Articles

Probing anharmonic phonons by quantum correlators: A path integral approach

Journal of Chemical Physics 154, 224108 (2021)

Tommaso Morresi, Lorenzo Paulatto, Rodolphe Vuilleumier, Michele Casula

Articles

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

Chemical Theory Comput. 17, 3426–3434 (2021)

Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama