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
Presentations

Leveraging stochastic electronic structure methods at the exascale

We present here the software development strategy and the current achievements of the European Centre of Excellence “Targeting Real chemical accuracy at the EXascale” (TREX). The main objective of TREX is the development of a user-friendly and open-source software suite in the domain of stochastic

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Presentations

Championing stochastic electronic structure methods with CHAMP

TREX take part in the at Psi-k Conference 2022 in Lausanne on 22-25 August 2022.

The University of Twente, one of TREX partners, led by  Ravindra Shinde, together with Edgar Landinez, Stuart Shepard, Alice Cuzzocrea, Anthony Scemama andClaudia Filippi contributed in preparing the poster which was

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Presentations

TurboGenius: A python suite for implementing workflows with ab initio quantum Monte Carlo code "TurboRVB"

TREX at Psi-k Conference 2022

Kosuke Nakano(1,2) (1) Scuola Internazionale Superiore di Studi Avanzati (SISSA), (2) Japan Advanced Institute of Science and Technology (JAIST)

Ab initio quantum Monte Carlo study involves many complicated operations such as generating trial wave functions

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Reports

TREX QMC Hands-on Summer Workshop: Post Event Report

TREX QMC Hands-on Summer Workshop | 20-23 June 2022 | Mojmírovce, Slovakia

The QMC Hands-on Summer Workshop saw 21 PhD and Masters students from Europe and beyond get a unique insight into the world of QMC and meet some of the world’s leading experts in the field.

The workshop was co-organised

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Articles

Hydrogen phase-IV characterization by full account of quantum anharmonicity

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

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

Articles

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

J. Chem. Theory Comput. 2022, 18, 2, 1089–1095

Alice Cuzzocrea, Saverio Moroni, Anthony Scemama, Claudia Filippi

Articles

Calculation of Rényi entropy in realistic quantum systems

Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier

Articles

Energy Derivatives in Real-Space Diffusion Monte Carlo

J. Chem. Theory Comput. 2022, 18, 1, 118–123

Jesse van Rhijn, Claudia Filippi, 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

J. Chem. Phys. 156, 084112 (2022)

Raghavendra Meena, Guanna Li, Michele Casula

Presentations

TREX Targeting REal Accuracy at eXascale at CECAM Workshop

TREX team take part in the "Recent developments in quantum Monte Carlo - CECAM Flagship Workshop" in Rome (Italy) on 21-22 October 2021.

TREX poster abstract presented by Fabio Affinito, CINECA.

In order to compete in the demanding rush in high-precision quantum chemical simulation methods

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Articles

Ultra-fast interpretable machine-learning potentials

Chemical Physics (2021)

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

Reports

TREX featured at the ETP4HPC Handbook 2021

  The 2021 edition of the ETP4HPC Handbook of HPC projects is available.

This 2021 issue is bigger than ever, listing 68 ongoing projects (and 34 more finalised projects are referenced). This Handbook aims to provide a comprehensive overview of all projects in the HPC arena and will help you

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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

Presentations

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

TREX take part in the International Supercomputing Conference (ISC2021) on 2 July 2021, a virtual session at the PRACE booth.

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

The TREX European Center of Excellence focuses on high-accuracy quantum mechanical

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Articles

Probing anharmonic phonons by quantum correlators: A path integral approach

Journal of Chemical Physics 154, 224108 (2021)

Tommaso Morresi, Lorenzo Paulatto, Rodolphe Vuilleumier, Michele Casula

Articles

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

Chemical Theory Comput. 17, 3426–3434 (2021)

Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama

Articles

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

PHYSICAL REVIEW B 103, 174514 (2021)

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

Presentations

Library development within TREX

Anthony Scemama, TREX WP1 leader, presented the overview of the TREX project, and its libraries: QMCkl and TREXIO.

Get a copy of the presentation.

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Presentations

Guidelines for improving the performance of computer programs

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 show where are the bottlenecks, and then

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Articles

Spin-adapted selected configuration interaction in a determinant basis

Chemical Physics (2021)

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

Articles

Energy-free machine learning predictions of ab initio structures

Chemical Physics (2021)

Dominik Lemm, Guido Falk von Rudorff, O. Anatole von Lilienfeld

Articles

Elucidating atmospheric brown carbon -- Supplanting chemical intuition with exhaustive enumeration and machine learning

Environmental Science & Technology 55, 8447–8457 (2021)

Enrico Tapavicza, Guido Falk von Rudorff, David O. De Haan, Mario Contin, Christian George, Matthieu Riva, O. Anatole von Lilienfeld

Articles

Machine Learning of Free Energies in Chemical Compound Space Using Ensemble Representations: Reaching Experimental Uncertainty for Solvation

Journal Of Chemical Physics 154, 134113 (2021)

Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld

Articles

Ab initio machine learning in chemical compound space

Chemical Reviews (2021)

Bing Huang, O. Anatole von Lilienfeld

Presentations

Software development strategy in the TREX Center of Excellence

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 level is needed. In this context, density functional theory is generally the method of choice

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