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
Presentations

TREX: an innovative view of HPC usage applied to Quantum Monte Carlo simulations

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

Chemical Theory Comput. 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

Presentations

Library development within TREX

Presentations

Guidelines for improving the performance of computer programs

Articles

Spin-adapted selected configuration interaction in a determinant basis

Chemical Physics (2021)

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

Articles

Energy-free machine learning predictions of ab initio structures

Chemical Physics (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)

Bing Huang, O. Anatole von Lilienfeld

Presentations

Software development strategy in the TREX Center of Excellence