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

Thermal dependence of the hydrated proton and optimal proton transfer in the protonated water hexamer

Félix Mouhat, Matteo Peria, Tommaso Morresi, Rodolphe Vuilleumier, Antonino Marco Saitta, Michele Casula

DOI https://doi.org/10.1038/s41467-023-42366-4 ARXIV https://arxiv.org/abs/2301.01825
Articles

Colossal band gap response of single-layer phosphorene to strain predicted by quantum Monte Carlo

Y. Huang, A. Faizan, M. Manzoor, J. Brndiar, L. Mitas, J. Fabian, I. Štich

DOI https://doi.org/10.1103/PhysRevResearch.5.033223
Articles

Tip-activated single-atom catalysis: CO oxidation on Au adatom on oxidized rutile TiO2 surface

Yuuki Adachi, Ján Brndiar, Martin Konôpka, Robert Turanský, Qiang Zhu, Huan Fei Wen, Yasuhiro Sugawara, Lev Kantorovich, Ivan Štich, Yan Jun Li

DOI http://doi.org/10.1126/sciadv.adi4799
Articles

Proximity-induced spin-orbit coupling in phosphorene on a WSe2 monolayer

Marko Milivojević, Martin Gmitra, Marcin Kurpas, Ivan Štich, Jaroslav Fabian

DOI https://doi.org/10.1103/PhysRevB.108.115311
Articles

Heat flux for semilocal machine-learning potentials

Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, Matthias Rupp

DOI http://dx.doi.org/10.1103/physrevb.108.l100302
Articles

Ultra-fast interpretable machine-learning potentials

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

DOI http://dx.doi.org/10.1038/s41524-023-01092-7
Articles

xTC: An efficient treatment of three-body interactions in transcorrelated methods

Evelin Martine Christlmaie, Thomas Schraivogel, Pablo López Ríos, Ali Alavi, Daniel Kats

DOI https://doi.org/10.1063/5.0154445 ARXIV https://arxiv.org/abs/2304.07006
Articles

Optimizing Jastrow factors for the transcorrelated method

J. Philip Haupt, Seyed Mohammadreza Hosseini , Pablo López Ríos, Werner Dobrautz, Aron Cohen, Ali Alavi

DOI https://doi.org/10.1063/5.0147877 Archive https://arxiv.org/abs/2302.13683
Articles

Transcorrelated coupled cluster methods. II. Molecular systems

Thomas Schraivogel, Evelin Martine Christlmaier, Pablo López Río, Ali Alavi , Daniel Kats

DOI https://doi.org/10.1063/5.0151412 Archive https://arxiv.org/abs/2303.12903
Presentation

TREX Workshop: Code Tuning for the Exascale

Jalby, William; Valensi, Cédric; Blaas-Schenner, Claudia; Vialov, Ivan; Vysocký, Ondřej; Tomáš PANOC; Vavrik, Radim

The TREX project, in collaboration with the Austrian, Czech, and Slovak National Competence Centres for HPC, is hosting the "Code Tuning for the Exascale" workshop in Bratislava, Slovakia, from June 5th to 7th.

This workshop is specifically designed for code...Read more

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