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

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

Alice Cuzzocrea, Saverio Moroni, Anthony Scemama, Claudia Filippi

Articles

Quantum Rényi entropy by optimal thermodynamic integration paths

Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier

Articles

Energy Derivatives in Real-Space Diffusion Monte Carlo

Jesse van Rhijn, Claudia Filippi, Stefania De Palo, Saverio Moroni

Presentation

Diffusion Monte Carlo with range-separated DFT/CIPSI trial wave functions

Scemama, Anthony; Giner, Emmanuel; Benali, Anouar; Loos, Pierre-Francois; Caffarel, Michel

Range-separated DFT was implemented within selected configuration interaction (sCI).[1] The PBE density functional is used for the short-range correlation, and CIPSI is used for the long-range.

The introduction of DFT for short range correlation has multiple...Read more

35 Views45 Downloads
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

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Lesson

Fundamentals of parallelization

Scemama, Anthony

23 Views130 Downloads
Lesson

IRPF90 tutorial

Scemama, Anthony

164 Views161 Downloads
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

Project deliverable

D1.2 - Report on pre-release of open-source human-readable implementation of QMCkl

Scemama, Anthony

There are three different Quantum Monte Carlo (QMC) codes in the Targeting REal chemical accuracy at the eXascale (TREX) Center of Excellence (CoE), TurboRVB, Champ, and QMC=Chem, each with its own strengths and weaknesses. Instead of optimizing the three...Read more

63 Views34 Downloads
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

113 Views63 Downloads