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

Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics

Romain Taureau, Marco Cherubini, Tommaso Morresi, Michele Casula

https://doi.org/10.1038/s41524-024-01239-0 https://doi.org/10.1038/s41524-024-01239-0 ARXIV https://arxiv.org/abs/2307.15684
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
Articles

High-pressure hydrogen by machine learning and quantum Monte Carlo

Andrea Tirelli, Giacomo Tenti, Kousuke Nakano, Sandro Sorella

https://doi.org/10.1103/PhysRevB.106.L041105 https://doi.org/10.1103/PhysRevB.106.L041105
Articles

Principal Deuterium Hugoniot via Quantum Monte Carlo and Δ-learning

Giacomo Tenti, Andrea Tirelli, Kousuke Nakano, Michele Casula, Sandro Sorella

https://doi.org/10.48550/arXiv.2301.03570 https://doi.org/10.48550/arXiv.2301.03570 ARXIV https://arxiv.org/abs/2301.03570
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

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

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

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

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

Transcorrelated coupled cluster methods. II. Molecular systems

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

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

Optimizing Jastrow factors for the transcorrelated method

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

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