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

Calculation of Rényi entropy in realistic quantum systems

Michele Casula, Miha Srdinšek, Rodolphe Vuilleumier

Articles

Energy Derivatives in Real-Space Diffusion Monte Carlo

Claudia Filippi, Jesse van Rhijn, 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

Raghavendra Meena, Guanna Li, Michele Casula

Reports

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

Quantum Monte Carlo (QMC) methods belong to one of the most accurate families of numerical approaches for materials and electronic structure calculations. Moreover, the steady increase of computer power in HPC machines is very much suitable for the development and usage of stochastic ab initio methods, which - besides the high precision - are highly parallelizable and enjoy a favourable scaling with the system size. To build a large user community, it is of paramount importance to disseminate the knowledge, information, and practice of this kind of method, particularly among students and young researchers.

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Presentations

TREX Targeting REal Accuracy at eXascale at CECAM Workshop

Articles

Ultra-fast interpretable machine-learning potentials

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

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

Articles

Range-separated multiconfigurational density functional theory methods

Katarzyna Pernal, Michał Hapka

Presentations

TREX: an innovative view of HPC usage applied to Quantum Monte Carlo simulations

Articles

Probing anharmonic phonons by quantum correlators: A path integral approach

Tommaso Morresi, Lorenzo Paulatto, Rodolphe Vuilleumier, Michele Casula

Articles

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

Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama