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

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

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

Articles

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

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

Articles

Heat flux for semilocal machine-learning potentials

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

Articles

Ultra-fast interpretable machine-learning potentials

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

Articles

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

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

Articles

Optimizing Jastrow factors for the transcorrelated method

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

Articles

Transcorrelated coupled cluster methods. II. Molecular systems

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

Articles

TREXIO: A file format and library for quantum chemistry

Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar , Michał Hapka, Katarzyna Pernal, Ravindra Shinde, Edgar Josué Landinez Borda, Claudia Filippi , Kosuke Nakano, Otto Kohulák, Sandro Sorella, Pablo de Oliveira Castro, William Jalby, Pablo López Ríos , Ali Alavi , Anthony Scemama