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

Cornell University

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

Cornell University

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

28Oct2021
Project report

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

Pittonet, Sara; Abergas-Arteza, Julie; Mariani, Jacopo

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 TRE.. Read more

21Oct2021
Poster

TREX Targeting REal Accuracy at eXascale

Affinito, Fabio

In order to compete in the demanding rush in high-precision quantum chemical simulation methods, the TREX Center of Excellence (CoE) federates European scientists, High Performance Computing (HPC) stakeholders, and SMEs to develop and apply high-performance so.. Read more

02Jul2021
Presentation

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

Scemama, Anthony; de Oliveira Castro, Pablo; Valensi, Cedric; Jalby, William

TREX : an innovative view of HPC usage applied to Quantum Monte Carlo simulations The TREX[1] European Center of Excellence focuses on high accur.. Read more

03Jun2021
Project article

Spin-adapted selected configuration interaction in a determinant basis

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

Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the FCI space. However,.. Read more

22Apr2021
Presentation

Library development within TREX

Anthony Scemama

Presentation of: - TREX - QMCkl - TREXIO Read more

16Apr2021
Presentation

Guidelines for improving the performance of computer programs

Anthony Scemama

Webinar organized by Institut Chimie Radicalaire & Centre de Calcul Intensif Aix-Marseille. The technological evolution of computer hardware is such that gaining performance in computer codes has become increasingly difficult over the last 20 years. I will sh.. Read more

18Jun2020
Presentation

Software development strategy in the TREX Center of Excellence

Scemama, Anthony; Filippi, Claudia

Video available here: https://youtu.be/-scLUoHmFo4?t=3420 Targeting Real chemical accuracy at the EXascale Quantum mechanical simulations play an important role in scientific and industrial applications, where understanding at the atomistic and electronic l.. Read more

Articles

Calculation of Rényi entropy in realistic quantum systems

Cornell University

Michele Casula, Miha Srdinšek, Rodolphe Vuilleumier

Articles

Energy Derivatives in Real-Space Diffusion Monte Carlo

Journal of Chemical Theory Computation

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

Read more
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

Presentations

TREX Targeting REal Accuracy at eXascale at CECAM Workshop

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