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.

Presentation

QMCkl: A Unified Approach to Accelerating Quantum Monte Carlo Codes

Scemama, Anthony

78 Views51 Downloads
Presentation

The TREXIO file format and library

Scemama, Anthony

Within the "Targeting REal chemical accuracy at the eXascale" (TREX) European center of excellence, we are building a file format and library to help inter-operability between quantum chemistry codes, and also to help the reproducibility of calculations. This is a tedious task because the codes have different conventions such as the normalization of the basis, the ordering of atomic orbitals, the phase factors in the CI coefficients, etc... We propose a file format in which these conventions are well defined, ...Read more
65 Views33 Downloads
Presentation

Dispersion interactions in exciton-localised states. Theory and applications to π − π* and n − π* excited states.

Michał Hapka; Katarzyna Pernal

Presentation on dispersion interactions in exciton-localized states given at the OpenMolcas developers' workshop, June 2022. ...Read more
26 Views16 Downloads
Presentation

Optimization of Jastrow factors for Similarity Transformed quantum chemical methods

Pablo Lopez Rios; Philip Haupt; Ali Alavi

Presentation on "Optimization of Jastrow factors for Similarity Transformed quantum chemical methods" for the OpenMolcas developers' workshop 2022. ...Read more
95 Views48 Downloads
Presentation

The TREXIO file format and library

Anthony Scemama

Within the "Targeting REal chemical accuracy at the eXascale" (TREX) European center of excellence, we are building a file format and library to help inter-operability between quantum chemistry codes, and also to help the reproducibility of calculations. This is a tedious task because the codes have different conventions such as the normalization of the basis, the ordering of atomic orbitals, the phase factors in the CI coefficients, etc... ...Read more
114 Views85 Downloads
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 benefits for QMC simulations. First, it reduces significantly the size of the CI expansion by several orders of magnitude. Secondly, it mimics the effect of a short-range correlation factor such as the Jastrow factor used in QMC simulations, leading to a significant improvement of the nodal surfaces, and energy differences. ...Read more
52 Views53 Downloads
Report

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

Sara Pittonet Gaiarin; Michele Casula; Jacopo Mariani

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 - beside the high precision - are highly parallelizable and enjoy a favorable scaling with the system size. ...Read more
64 Views56 Downloads
Articles

Dispersion Interactions in Exciton-Localized States. Theory and Applications to π–π* and n−π* Excited States

Mohammad Reza Jangrouei, Agnieszka Krzeminska, Michał Hapka, Ewa Pastorczak, Katarzyna Pernal

https://doi.org/10.1021/acs.jctc.2c00221 https://doi.org/10.1021/acs.jctc.2c00221
Articles

Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions

Michał Hapka, Agnieszka Krzeminska, Marcin Modrzejewski, Michał Przybytek, Katarzyna Pernal

https://doi.org/10.1021/acs.jpclett.3c01568 https://doi.org/10.1021/acs.jpclett.3c01568 ARXIV https://arxiv.org/abs/2306.01547
Presentation

QMC Hands-on Summer Workshop 20-23 July 2022 Presentations

Filippi, Claudia; Ravindra, Shinde; Scemama, Anthony; Chilkuri, Vijay Gopal; Nakano, Kosuke

Thee QMC Hands-on Summer Workshop was held from 20 to 23 July 2022.  The video recording of the event is avaialable here.  Hands-on tutorials are available on the following links: ...Read more
49 Views19 Downloads