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

Extension of selected configuration interaction for transcorrelated methods

Abdallah Ammar, Anthony Scemama, Emmanuel Giner

https://doi.org/10.1063/5.0115524 https://doi.org/10.1063/5.0115524 ARXIV https://arxiv.org/abs/2207.08399
Articles

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

Stuart Shepard, Ramón L. Panadés-Barrueta, Saverio Moroni, Anthony Scemama, Claudia Filippi

https://doi.org/10.1021/acs.jctc.2c00769 https://doi.org/10.1021/acs.jctc.2c00769 ARXIV https://arxiv.org/abs/2207.12160
Articles

Optimization of large determinant expansions in quantum Monte Carlo

Abdallah Ammar, Emmanuel Giner, Anthony Scemama

https://doi.org/10.48550/arXiv.2205.12851 https://doi.org/10.48550/arXiv.2205.12851 ARXIV https://arxiv.org/abs/2205.12851
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