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.

Articles

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

Alice Cuzzocrea, Saverio Moroni, Anthony Scemama, Claudia Filippi

https://doi.org/10.1021/acs.jctc.1c01162 https://doi.org/10.1021/acs.jctc.1c01162 ARXIV https://arxiv.org/abs/2111.09640
Articles

Hydrogen phase-IV characterization by full account of quantum anharmonicity

Tommaso Morresi, Rodolphe Vuilleumier, Michele Casula

https://doi.org/10.1103/PhysRevB.106.054109 https://doi.org/10.1103/PhysRevB.106.054109 ARXIV https://arxiv.org/abs/2203.06399
Articles

Quantum phase diagram of high-pressure hydrogen

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

ARXIV https://arxiv.org/abs/2202.05740
Articles

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

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

https://doi.org/10.1021/acs.jpca.2c00004 https://doi.org/10.1021/acs.jpca.2c00004
Articles

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

Raghavendra Meena, Guanna Li, Michele Casula

https://doi.org/10.1063/5.0078234 https://doi.org/10.1063/5.0078234 ARXIV https://arxiv.org/abs/2111.06300
Articles

Quantum Rényi entropy by optimal thermodynamic integration paths

Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier

https://doi.org/10.1103/PhysRevResearch.4.L032002 https://doi.org/10.1103/PhysRevResearch.4.L032002 ARXIV https://arxiv.org/abs/2112.14199
Articles

Energy Derivatives in Real-Space Diffusion Monte Carlo

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

https://doi.org/10.1021/acs.jctc.1c00496 https://doi.org/10.1021/acs.jctc.1c00496
Articles

Ultra-fast interpretable machine-learning potentials

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

ARXIV https://arxiv.org/abs/2110.00624
Articles

Spin-adapted selected configuration interaction in a determinant basis

Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich, Pierre-François Loos, Anthony Scemama

ARXIV https://arxiv.org/abs/1812.06902
Articles

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

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

https://doi.org/10.1021/acs.jctc.1c00589 https://doi.org/10.1021/acs.jctc.1c00589 ARXIV https://arxiv.org/abs/2106.07775