Organisation: Pierre Monmarché & Lucile Garnier

Location: unless mentioned otherwise, in the Laboratoire Jacques-Louis Lions (15/16, room 309) or at the LCT Library (12/13, 4th floor).


Next events

  • To be announced, Jeremy Weisman (LCT & LJLL), Acceleration of molecular dynamics methods using velocity jump processes. Abstract: In the context of molecular dynamics simulations and the increasingly expensive calculations, new integrators and algorithms are constantly being developed in order to improve performances. Following the implementation of a multi time –step algorithm in the Tinker-HP software (separation of high frequency forces calculated at each time-step and lower frequency forces calculated every n time-steps), we discuss the implementation of a new algorithm using velocity jump processes. The idea is to no longer calculate the lower frequency forces with a fixed time-step, but to calculate them with a certain probability at each time-step. This probability is chosen specifically to remove the systematic bias caused by fixing the time-step in multi time-step algorithms. We will discuss the theory behind this new method, the implementation of the algorithm inside Tinker-HP and analyze the results and further possibilities.


Past events

  • Friday 28/02/2020 – 15:30, Benjamin Rotenberg (PHENIX), “Use the force!” Reduced variance estimators for radial distribution functions, generic 3D densities and (local) transport coefficients.
  • Thursday 27/02/2020 – 14:00, Philipp Schleich, “How to solve a Linear System using a Quantum Computer.”
  • Friday 07/02/2020 – 15:30, Virginie Ehrlacher (CERMICS), Moment constrained optimal transport problem: application to quantum chemistry (joint work with A. Alfonsi, R. Coyaud and D. Lombardi).
  • Friday 24/01/2020 – 15:30, Mathieu Lewin (Université Paris Dauphine), A mathematical proof of the LDA in DFT. Abstract: In this talk I will explain the first rigorous derivation of the LDA in DFT, for the Levy-Lieb functional in the limit where the density is very flat on large regions. Joint work with Elliott Lieb and Robert Seiringer.
  • Monday 16/12/2019 – 15:30, Thomas Kühne (Paderborn University), Approximate computing in linear-scaling ab-initio molecular dynamics simulations.
  • Friday 13/12/2019 – 9:30, Michael Herbst, Programming Language Julia day. More details here.
  • Tuesday 26/11/2019 – 11:00, Yugi Sujita (RIKEN), Development of GENESIS software for biomolecular simulations in cellular environments.
  • Friday 15/11/2019 – 15:30, Daniele Loco (Sorbonne Université), A “Minimum Image Convention” approach to long-range electrostatic in polarizable Hybrid Quantum/Classical Molecular Dynamics.
  • Monday to Wednesday 07-09/10/2019, Kick-off meeting EMC2. More details here.
  • 01/09/2019, Start of the EMC2 project.



  • Friday 30/08/2019, Zsuzsanna Tóth (University of Chemistry and Technology of Prague), Hartree-Fock instability: Finding initial guess for UHF iteration.
  • Friday 14/06/2019, Gabriel Stoltz (CERMICS, ENPC), Hybrid Monte Carlo methods for sampling probability measures on submanifolds.
  • Friday 07/06/2019, Israel Michael Sigal (University of Toronto), On effective equations of quantum physics.
  • Friday 24/05/2019, Jeremy Dalphin (Sorbonne Université), On the Computation of Maximal Probability Domains (MPDs) in Quantum Chemistry.
  • Friday 10/05/2019, Federica Agostini (LCP, Université Paris-Sud), Dynamics of electrons and nuclei in molecules: Beyond the Born-Oppenheimer approximation.
  • Friday 19/04/2019, Éric Cancès (ENPC), Seconde session sur l’informatique quantique.
  • Friday 05/04/2019, Martin Weigt (LCQB, Sorbonne Université) Data-driven models of protein sequence landscapes: inference, 3D structure prediction and protein design.
  • Friday 22/03/2019, Simon Huppert (INSP, Sorbonne Université) Utilisation du bain thermique quantique pour la simulation des effets quantiques nucléaires.
  • Friday 08/03/2019, David Perahia (ENS Paris-Saclay) et Mauricio Costa (Fondation Oswaldo-Cruz) : Exploration étendue des conformations des macromolécules biologiques par excitation cinétique des modes normaux de basse fréquence.
  • Friday 22/02/2019, Éric Cancès (ENPC): An elementary introduction to quantum entanglement and its applications in physics and quantum computer science (presentation (pdf))
  • Friday 15/02/2019, Jérôme Hénin (IBPC, Sorbonne Université) : Collective variable biases: a toolbox for computational experiments in biology.
  • Friday 18/01/2019, Anatole von Lilienfeld (Universität Baesel): Quantum Machine Learning.



  • Tuesday 18/12/2018, Shiang Fang (Harvard University): Ab initio Electronic Structure Modeling of Layered Material Stacks.
  • Friday 30/11/2018, Upanshu Sharma (Cermics): Quantifying coarse-graining error in SDEs.
  • Friday 23/11/2018, Michael Herbst (Heidelberg University): Design of the molsturm quantum-chemistry framework. (abstract)
  • Friday 09/11/2018, Louis Thiry (ENS Paris): Solid harmonic scattering transform for quantum energy regression(presentation (pdf))

Friday 26/10/2018, Riccardo Spezia (LCT): Molecular reaction dynamics. Quasi-classical trajectories and beyond.(abstract, presentation (pptx