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.

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

https://doi.org/10.26434/chemrxiv-2023-b7f0j-v2 https://doi.org/10.26434/chemrxiv-2023-b7f0j-v2
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

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

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

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

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

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

Heat flux for semilocal machine-learning potentials

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

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

Ultra-fast interpretable machine-learning potentials

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

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

https://doi.org/10.1063/5.0148161 https://doi.org/10.1063/5.0148161 ARXIV https://arxiv.org/abs/2302.14793
Articles

Quantum phase diagram of high-pressure hydrogen

Lorenzo Monacelli, Michele Casula, Kosuke Nakano, Sandro Sorella, Francesco Mauri

https://doi.org/10.1038/s41567-023-01960-5 https://doi.org/10.1038/s41567-023-01960-5 Public link https://rdcu.be/c7vRV, ARXIV https://arxiv.org/abs/2202.05740
Articles

Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in ab initio Systems

Ke Liao, Huanchen Zhai, Evelin Martine Christlmaier, Pablo López Ríos, Daniel Kats, Thomas Schraivogel, Ali Alavi

https://doi.org/10.48550/arXiv.2211.00173 https://doi.org/10.48550/arXiv.2211.00173 ARXIV https://arxiv.org/abs/2211.00173
Articles

High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations

Maria Hellgren, Damian Contant, Thomas Pitts, Michele Casula

https://doi.org/10.1103/PhysRevResearch.4.L042009 https://doi.org/10.1103/PhysRevResearch.4.L042009 ARXIV https://arxiv.org/abs/2205.01368