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

Heat flux for semilocal machine-learning potentials

Physical Review B 108, L100302

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

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

Ultra-fast interpretable machine-learning potentials

npj Computational Materials

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

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

TREXIO: A file format and library for quantum chemistry

Journal of Chemical Physics

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

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

Quantum phase diagram of high-pressure hydrogen

Nature Physics

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

DOI 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

Journal of Chemical Physics

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

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

DOI https://doi.org/10.1021/acs.jctc.2c00769 ARXIV https://arxiv.org/abs/2207.12160
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

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

Extension of selected configuration interaction for transcorrelated methods

Journal of Chemical Physics 57, 134107 (2022)

Abdallah Ammar, Anthony Scemama, Emmanuel Giner

DOI https://doi.org/10.1063/5.0115524 ARXIV https://arxiv.org/abs/2207.08399
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

DOI https://doi.org/10.48550/arXiv.2205.12851 ARXIV https://arxiv.org/abs/2205.12851
Articles

Hydrogen phase-IV characterization by full account of quantum anharmonicity

Physical Review B 106, 054109

Tommaso Morresi, Rodolphe Vuilleumier, Michele Casula

DOI https://doi.org/10.1103/PhysRevB.106.054109 ARXIV https://arxiv.org/abs/2203.06399
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

DOI https://doi.org/10.1021/acs.jpca.2c00004
Articles

Quantum phase diagram of high-pressure hydrogen

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

ARXIV https://arxiv.org/abs/2202.05740
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

DOI https://doi.org/10.1021/acs.jctc.1c01162 ARXIV https://arxiv.org/abs/2111.09640
Articles

Quantum Rényi entropy by optimal thermodynamic integration paths

Physical Review Research 4, L032002

Miha Srdinšek, Michele Casula, Rodolphe Vuilleumier

DOI https://doi.org/10.1103/PhysRevResearch.4.L032002 ARXIV https://arxiv.org/abs/2112.14199
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

DOI https://doi.org/10.1021/acs.jctc.1c00496
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

DOI https://doi.org/10.1063/5.0078234 ARXIV https://arxiv.org/abs/2111.06300
Articles

Ultra-fast interpretable machine-learning potentials

Chemical Physics (2021)

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

ARXIV https://arxiv.org/abs/2110.00624
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

DOI https://doi.org/10.1021/acs.jctc.1c00589 ARXIV https://arxiv.org/abs/2106.07775
Articles

Range-separated multiconfigurational density functional theory methods

WIREs Compututational Molecular Science (2021)

Katarzyna Pernal, Michał Hapka

DOI https://doi.org/10.1002/wcms.1566
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

DOI https://doi.org/10.1021/acs.jctc.1c00474
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

DOI https://doi.org/10.1063/5.0050450 ARXIV https://arxiv.org/abs/2103.04094
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

DOI https://doi.org/10.1021/acs.jctc.1c00212 ARXIV https://arxiv.org/abs/2103.01158
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

DOI https://doi.org/10.1103/PhysRevB.103.174514
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

ARXIV https://arxiv.org/abs/1812.06902
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

DOI https://doi.org/10.1038/s41467-021-24525-7 ARXIV https://arxiv.org/abs/2102.02806
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

DOI https://doi.org/10.1021/acs.est.1c00885 ARXIV https://arxiv.org/abs/2101.07301
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

DOI https://doi.org/10.1063/5.0041548 ARXIV https://arxiv.org/abs/2012.09722
Articles

Ab initio machine learning in chemical compound space

Chemical Reviews 2021, 121, 16, 10001–10036

Bing Huang, O. Anatole von Lilienfeld

DOI https://doi.org/10.1021/acs.chemrev.0c01303 ARXIV https://arxiv.org/abs/2012.07502