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

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
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. ...Read more
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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
Articles

Range-separated multiconfigurational density functional theory methods

Katarzyna Pernal, Michał Hapka

https://doi.org/10.1002/wcms.1566 https://doi.org/10.1002/wcms.1566
Articles

Localization versus inhomogeneous superfluidity: Submonolayer 4He on fluorographene, hexagonal boron nitride, and graphene

Saverio Moroni, Francesco Ancilotto, Pier Luigi Silvestrelli, Luciano Reatto

https://doi.org/10.1103/PhysRevB.103.174514 https://doi.org/10.1103/PhysRevB.103.174514