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

Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization

Journal of Chemical Theory and Computation 2022, 18, 11, 6722–6731

Stuart Shepard, Ramón L. Panadés-Barrueta, Saverio Moroni, Anthony Scemama, Claudia Filippi

Articles

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

Physical Review Research 4, L042009

Maria Hellgren, Damian Contant, Thomas Pitts, Michele Casula

Articles

Extension of selected configuration interaction for transcorrelated methods

Journal of Chemical Physics 57, 134107 (2022)

Abdallah Ammar, Anthony Scemama, Emmanuel Giner

Articles

Optimization of large determinant expansions in quantum Monte Carlo

Journal of Chemical Theory and Computation, 2022, 18, 9, 5325–5336

Abdallah Ammar, Emmanuel Giner, Anthony Scemama

Articles

Hydrogen phase-IV characterization by full account of quantum anharmonicity

Physical Review B 106, 054109

Tommaso Morresi, Rodolphe Vuilleumier, Michele Casula

Articles

Dispersion Interactions between Molecules in and out of Equilibrium Geometry: Visualization and Analysis

The Journal of Physical Chemistry A 2022, 126, 7, 1312–1319

Piotr H. Kowalski, Agnieszka Krzemińska, Katarzyna Pernal, Ewa Pastorczak

Articles

Quantum phase diagram of high-pressure hydrogen

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

Articles

Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes

Journal of Chemical Theory and Computation 2022, 18, 2, 1089–1095

Alice Cuzzocrea, Saverio Moroni, Anthony Scemama, Claudia Filippi

Articles

Quantum Rényi entropy by optimal thermodynamic integration paths

Physical Review Research 4, L032002

Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier

Articles

Energy Derivatives in Real-Space Diffusion Monte Carlo

Journal of Chemical Theory and Computation 2022, 18, 1, 118–123

Jesse van Rhijn, Claudia Filippi, Stefania De Palo, Saverio Moroni

Articles

Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory

Journal of Chemical Physics 156, 084112 (2022)

Raghavendra Meena, Guanna Li, Michele Casula

Articles

Ultra-fast interpretable machine-learning potentials

Chemical Physics (2021)

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

Articles

Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters

Journal of Chemical Theory and Computation 17, 5684–5703 (2021)

Werner Dobrautz, Oskar Weser, Nikolay A. Bogdanov, Ali Alavi, Giovanni Li Manni

Articles

Range-separated multiconfigurational density functional theory methods

WIREs Compututational Molecular Science (2021)

Katarzyna Pernal, Michał Hapka

Articles

Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)

Journal of Chemical Theory and Computation 2021, 17, 8, 4872–4890

Dirk Bakowies, O. Anatole von Lilienfeld

Articles

Probing anharmonic phonons by quantum correlators: A path integral approach

Journal of Chemical Physics 154, 224108 (2021)

Tommaso Morresi, Lorenzo Paulatto, Rodolphe Vuilleumier, Michele Casula

Articles

Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene

Journal of Chemical Theory and Computation 17, 3426–3434 (2021)

Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama

Articles

Localization versus inhomogeneous superfluidity: Submonolayer 4He on fluorographene, hexagonal boron nitride, and graphene

PHYSICAL REVIEW B 103, 174514 (2021)

Saverio Moroni, Francesco Ancilotto, Pier Luigi Silvestrelli, Luciano Reatto

Articles

Spin-adapted selected configuration interaction in a determinant basis

Advances in Quantum Chemistry

Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich, Pierre-François Loos, Anthony Scemama

Articles

Machine learning based energy-free structure predictions of molecules (closed and open-shell), transition states, and solids

Nature Communications 12, 4468 (2021)

Dominik Lemm, Guido Falk von Rudorff, O. Anatole von Lilienfeld

Articles

Elucidating atmospheric brown carbon -- Supplanting chemical intuition with exhaustive enumeration and machine learning

Environmental Science & Technology 55, 8447–8457 (2021)

Enrico Tapavicza, Guido Falk von Rudorff, David O. De Haan, Mario Contin, Christian George, Matthieu Riva, O. Anatole von Lilienfeld

Articles

Machine Learning of Free Energies in Chemical Compound Space Using Ensemble Representations: Reaching Experimental Uncertainty for Solvation

Journal Of Chemical Physics 154, 134113 (2021)

Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld

Articles

Ab initio machine learning in chemical compound space

Chemical Reviews 2021, 121, 16, 10001–10036

Bing Huang, O. Anatole von Lilienfeld