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

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

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

169 Views89 Downloads
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

Articles

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fernández Galván , Ali Alavi , Flavia Aleotti , Francesco Aquilante , Jochen Autschbach , Davide Avagliano , Alberto Baiardi , Jie J. Bao , Stefano Battaglia , Letitia Birnoschi , Alejandro Blanco-González , Sergey I. Bokarev , Ria Broer , Roberto Cacciari , Paul B. Calio , Rebecca K. Carlson , Rafael Carvalho Couto , Luis Cerdán , Liviu F. Chibotaru , Nicolas F. Chilton , Jonathan Richard Church , Irene Conti , Sonia Coriani , Juliana Cuéllar-Zuquin , Razan E. Daoud , Nike Dattani , Piero Decleva , Coen de Graaf , Mickaël G. Delcey , Luca De Vico , Werner Dobrautz , Sijia S. Dong , Rulin Feng , Nicolas Ferré , Michael Filatov(Gulak), Laura Gagliardi , Marco Garavelli , Leticia González, Yafu Guan , Meiyuan Guo , Matthew R. Hennefarth , Matthew R. Hermes , Chad E. Hoyer , Miquel Huix-Rotllant , Vishal Kumar Jaiswal , Andy Kaiser , Danil S. Kaliakin , Marjan Khamesian , Daniel S. King , Vladislav Kochetov , Marek Krośnicki , Arpit Arun Kumaar , Ernst D. Larsson , Susi Lehtola , Marie-Bernadette Lepetit , Hans Lischka , Pablo López Ríos , Marcus Lundberg , Dongxia Ma, Sebastian Mai , Philipp Marquetand , Isabella C. D. Merritt , Francesco Montorsi , Maximilian Mörchen , Artur Nenov , Vu Ha Anh Nguyen , Yoshio Nishimoto , Meagan S. Oakley , Massimo Olivucci , Markus Oppel , Daniele Padula , Riddhish Pandharkar , Quan Manh Phung , Felix Plasser, Gerardo Raggi , Elisa Rebolini , Markus Reiher , Ivan Rivalta , Daniel Roca-Sanjuán, Thies Romig , Arta Anushirwan Safari , Aitor Sánchez-Mansilla , Andrew M. Sand , Igor Schapiro , Thais R. Scott , Javier Segarra-Martí , Francesco Segatta , Dumitru-Claudiu Sergentu , Prachi Sharma , Ron Shepard , Yinan Shu , Jakob K. Staab , Tjerk P. Straatsma , Lasse Kragh Sørensen , Bruno Nunes Cabral Tenorio , Donald G. Truhlar , Liviu Ungur , Morgane Vacher , Valera Veryazov , Torben Arne Voß , Oskar Weser , Dihua Wu , Xuchun Yang , David Yarkony , Chen Zhou , J. Patrick Zobel , Roland Lindh