• Chimie

Laboratoire de chimie théorique | LCT

LCT

  • Unité mixte de recherche

Publié le 23/04/2020 - Mis à jour le 16/12/2024

Équipes

Pôle 1 : Méthodes et outils pour la chimie quantique

Pôle 2 : Modélisation des systèmes complexes

Direction

  • Jean-Philip Piquemal

Direction adjointe

  • Alexis Markovits

Administration

Tutelle hébergeante

  • Sorbonne Université

Autres tutelles

  • Centre National de la Recherche Scientifique | CNRS

Publications

  1. Publications LCT

Publications sur HAL - Archive ouverte

Toutes les publications sur HAL
  • Article dans une revue

Non-Iterative Disentangled Unitary Coupled-Cluster based on Lie-algebraic structure

Mohammad Haidar, Olivier Adjoua, Siwar Badreddine, Alberto Peruzzo, Jean-Philip Piquemal

Due to their non-iterative nature, fixed Unitary Coupled-Cluster (UCC) ansätze are attractive for performing quantum chemistry Variational Quantum Eigensolver (VQE) computations as they avoid pre-circuit measurements on a quantum computer. However, achieving chemical accuracy for strongly…

Quantum Science and Technology, 2025, ⟨10.1088/2058-9565/adb3c5⟩. ⟨hal-04678082⟩

  • Article dans une revue

Wasserstein contraction for the stochastic Morris-Lecar neuron model

Maxime Herda, Pierre Monmarché, Benoît Perthame

Neuron models have attracted a lot of attention recently, both in mathematics and neuroscience. We are interested in studying long-time and largepopulation emerging properties in a simplified toy model. From a mathematical perspective, this amounts to study the long-time behaviour of a degenerate…

Kinetic and Related Models , 2025, 18 (1), pp.1-18. ⟨10.3934/krm.2024009⟩. ⟨hal-04170316v2⟩

  • Pré-publication, Document de travail

Convergence rates for an Adaptive Biasing Potential scheme from a Wasserstein optimization perspective

Tony Lelièvre, Xuyang Lin, Pierre Monmarché

Free-energy-based adaptive biasing methods, such as Metadynamics, the Adaptive Biasing Force (ABF) and their variants, are enhanced sampling algorithms widely used in molecular simulations. Although their efficiency has been empirically acknowledged for decades, providing theoretical insights via a…

2025. ⟨hal-04925966⟩

  • Pré-publication, Document de travail

Satellite Tobacco Mosaic Virus: Revealing Environmental Drivers of Capsid and Nucleocapsid Stability using High-Resolution Simulations

Marharyta Blazhynska, Olivier Adjoua, Zoe Vetter, Louis Lagardère, Jean-Philip Piquemal

Satellite tobacco mosaic virus (STMV) is a model system for studying viral assembly and stability due to its architecture: a single-stranded RNA genome enclosed in an icosahedral capsid. Coupling a polarizable force-field to enhanced sampling, we explored at high-resolution the long-timescale…

2025. ⟨hal-04920167⟩

Toutes les publications sur HAL

Contact details

Adresse physique

Laboratoire de Chimie Théorique, Campus Pierre et Marie Curie, Faculté des Sciences et Ingénierie - Sorbonne Université, Barre 12-13, 4e étage, 4 place Jussieu 75005 Paris
Adresse physique
Laboratoire de Chimie Théorique
Campus Pierre et Marie Curie
Faculté des Sciences et Ingénierie - Sorbonne Université
Barre 12-13, 4e étage
4 place Jussieu 75005 Paris
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