Laboratoire de chimie théorique | LCT

• Article dans une revue

Biaxial strain effect in the room temperature formation of 2D diamond from graphene stacks

V. Rajaji, Riccardo Galafassi, Mohammad Hellani, Alexis Forestier, Flavio Siro Brigiano, Bruno Sousa Araújo, Agnès Piednoir, Hatem Diaf, Camille Maestre, Catherine Journet, Fabio Pietrucci, Antonio Gomes Souza Filho, Natalia del Fatti, Fabien Vialla, Alfonso San-Miguel

Carbon, 2025, 239, pp.120267. ⟨10.1016/j.carbon.2025.120267⟩. ⟨hal-05042390⟩

• Pré-publication, Document de travail

A Foundation Model for Accurate Atomistic Simulations in Drug Design

Thomas Plé, Olivier Adjoua, Anouar Benali, Evgeny Posenitskiy, Corentin Villot, Louis Lagardère, Jean-Philip Piquemal

Neural network potentials now offer robust alternatives to electronic structure and empirical force fields computations for the on-the-fly production of the potential energy surfaces required in atomistic Molecular Dynamics (MD) simulations. However, widespread application in Chemistry and Biology…

2025. ⟨hal-05030352⟩

• Pré-publication, Document de travail

Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals

Anouar Benali, Thomas Plé, Olivier Adjoua, Valay Agarawal, Thomas Applencourt, Marharyta Blazhynska, Raymond Clay Iii, Kevin Gasperich, Khalid Hossain, Jeongnim Kim, Christopher Knight, Jaron T. Krogel, Yvon Maday, Maxime Maria, Mathieu Montes, Ye Luo, Evgeny Posenitskiy, Corentin Villot, Venkatram Vishwanath, Louis Lagardère, Jean-Philip Piquemal

We propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learning models for molecular simulation. Starting from Density Functional Theory (DFT), a "Jacob's Ladder"…

2025. ⟨hal-05030325⟩

• Article dans une revue

Transient subtraction: A control variate method for computing transport coefficients

Renato Spacek, Pierre Monmarché, Gabriel Stoltz

In molecular dynamics, transport coefficients measure the sensitivity of the invariant probability measure of the stochastic dynamics at hand with respect to some perturbation. They are typically computed using either the linear response of nonequilibrium dynamics, or the Green--Kubo formula. The…

Journal of Statistical Physics, 2025, 192 (4), pp.53. ⟨10.1007/s10955-025-03424-x⟩. ⟨hal-04744794⟩