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
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                                               .. Read more

68 Views72 Downloads
22Apr2021
Presentation

Library development within TREX

Anthony Scemama

Presentation of:

- TREX

- QMCkl

- TREXIO

Read more

65 Views69 Downloads
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 .. Read more

83 Views78 Downloads
14Dec2020
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 .. Read more

57 Views67 Downloads
Articles

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

Journal of Chemical Theory and Computation 2022, 18, 11, 6722–6731

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

Articles

High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations

Physical Review Research 4, L042009

Maria Hellgren, Damian Contant, Thomas Pitts, Michele Casula

Articles

Extension of selected configuration interaction for transcorrelated methods

Journal of Chemical Physics 57, 134107 (2022)

Abdallah Ammar, Anthony Scemama, Emmanuel Giner

Reports

TREX QMC Hands-on Summer Workshop: Post Event Report

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.

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Articles

Optimization of large determinant expansions in quantum Monte Carlo

Journal of Chemical Theory and Computation, 2022, 18, 9, 5325–5336

Abdallah Ammar, Emmanuel Giner, Anthony Scemama

Articles

Hydrogen phase-IV characterization by full account of quantum anharmonicity

Physical Review B 106, 054109

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

10Oct2022
Poster

Libraries developed in the TREX Center of Excellence - poster presented at the CECAM Workshop 2022

Anthony Scemama; William Jalby; Vijay Gopal Chilkuri; Evgeny Posenitskiy; Pablo de Oliveira Castro; Cedric Valensi

The TREX European Center of Excellence focuses on high-accuracy quantum mechanical methods, essential in many different fields of application such as new material design or photochemistry. Among these methods, Quantum Monte Carlo (QMC) approaches are partic.. Read more

19 Views15 Downloads
23Sep2022
Poster

Leveraging stochastic electronic structure methods at the exascale

Edgar Landinez Borda; Gianfranco Abrusci; Ali Alavi; Vijay Gopal Chilkuri; François Coppens; Claudia Filippi; A. Delval; Michal Hapka; M. Hoffer; William Jalby; Pablo Lopez Rios; Kosuke Nakano; Pablo de Oliveira Castro; R. Panades; Kasia Pernal; Evgeny Posenitskiy; Ravindra Shinde; Adam Sokół; Sandro Sorella; Anthony Scemama

The poster was presented at the Psi-k 2022 conference, August 22-25.

The poster presetns the software development strategy and the current achievements of the European Centre of Excellence “Targeting Real chemical accuracy at the EXascale&rdqu.. Read more

23 Views14 Downloads
23Sep2022
Poster

Championing stochastic electronic structure methods with CHAMP

Ravindra Shinde; Edgar Landinez; Stuart Shepard; Alice Cuzzocrea; Anthony Scemama; Claudia Filippi

The poster was presented at the Psi-k 2022 conference, August 22-25.

We present the recent progress in developing a high-performance and user-friendly program suite – the Cornell-Holland Ab-initio Materials Package (CHAMP) -- for performing ac.. Read more

24 Views16 Downloads
23Sep2022
Poster

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

Kosuke Nakano

The poster was presented at the Psi-k 2022 conference, August 22-25.

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

Ab initio quantum Monte Carlo study inv.. Read more

24 Views17 Downloads
12Jul2022
Poster

TREX at TERATEC 2022: Enabling the community codes for stochastic quantum chemical simulations at he exascale

Axel Auweter; Michele Casula; William Jalby; Sara Pittonet; Jean-Marc Denis; Romain Dolbeau; Marie-Ann Garigue; Craig Prunty

The poster was presented at Teratec 2022, June 14-15.

Computers can perform extremely fast calculations which would take human beings years to accomplish, accelerating innovation to unprecedented levels. High-performance computing (HPC) and high-thr.. Read more

18 Views13 Downloads
23Nov2021
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.. Read more

59 Views45 Downloads
Articles

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

Journal of Chemical Theory and Computation 2022, 18, 2, 1089–1095

Alice Cuzzocrea, Saverio Moroni, Anthony Scemama, Claudia Filippi

Articles

Quantum Rényi entropy by optimal thermodynamic integration paths

Physical Review Research 4, L032002

Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier

Articles

Energy Derivatives in Real-Space Diffusion Monte Carlo

Journal of Chemical Theory and Computation 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

Journal of Chemical Physics 156, 084112 (2022)

Raghavendra Meena, Guanna Li, Michele Casula

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

Journal of Chemical Theory and Computation 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

Articles

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

Journal of Chemical Theory and Computation 2021, 17, 8, 4872–4890

Dirk Bakowies, O. Anatole von Lilienfeld

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

Journal of Chemical Theory and Computation 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

Articles

Spin-adapted selected configuration interaction in a determinant basis

Advances in Quantum Chemistry

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

Articles

Machine learning based energy-free structure predictions of molecules (closed and open-shell), transition states, and solids

Nature Communications 12, 4468 (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, 121, 16, 10001–10036

Bing Huang, O. Anatole von Lilienfeld