Bienvenue - Laboratoire Jacques-Louis Lions

Organisateur : Pierre Monmarché
Lieu : sauf mention contraire, soit au LJLL (tours 15-16, salle 309), soit à la bibliothèque du LCT (tours 12-13, 4ème étage).

Prochaines sessions et événements

• Vendredi 16/10/2020 à 15h30 en salle de séminaire du LJLL (+Zoom : https://us02web.zoom.us/j/85378402167?pwd=Qi93NmFiQlFZYlJLaVVkWWhZU2tCdz09, ID de réunion : 853 7840 2167 Code secret : 797463), deux exposés :

Gaspard Kemlin (CERMICS) : Analysis of SCF and minimization algorithms for electronic structure. Abstract : Nowadays, lots of different algorithms exist to solve the mathematicalproblems that arise in quantum chemistry and molecular simulation. Mostof them are either based on the direct minimization of some energy un-der constraints or based on fixed point iterations to solve a self-consistentformulation of the problem. It is not clearly understood which class of al-gorithms is more convenient in which situation nor the cases where they arerecommended to be used. We propose in this talk a first approach to theunderstanding of the intrinsic differences between two simple algorithms ofeach class : a damped SCF algorithm and a projected gradient descent. Iftheir convergence is a classical result already known, we intend to providesome analysis of their behavior and some numerical results for illustration. (joint work with Eric Cancès and Antoine Levitt)

Théo Jaffrelot Inizan (LCT) : Supercomputer-Driven Unsupervised Adaptive Sampling of SARS-CoV-2 Main Protease and Spike. Abstract : We present a new unsupervised adaptive sampling strategy capable of producing microsecond-timescale molecular dynamics (MD) simulations using many-body polarizable force fields (PFF) on modern super-computers. The global exploration problem is decomposed into a set of separate MD trajectories that can be restarted within an iterative/selective process to achieve sufficient conformational space sampling within large biosystems. With this pleasingly parallel setup, the Tinker-HP package can be powered by an arbitrary large number of GPUs cards available on pre-exascale supercomputers, reducing to days explorations that would have taken years. We applied the approach to the urgent problem of the modeling of the SARS–CoV–2 Main protease. A 15.14 microsecond high-resolution all-atom simulation (AMOEBA PFF) was produced and compared to other available long-timescale non-PFF data. Overall, our high-resolution structural analysis captures key experimental observations not present with non-PFF and new features, recently confirmed by experimentalists. Finally, we will briefly discuss about our latest results of the million atoms Spike-ACE2 protein complex

Événements et sessions passés

• Vendredi 03/07/2020 à 15h30 via Zoom, deux exposés : Pierre Monmarché (LJLL & LCT), Velocity jumps : an alternative to multi-time step integrators et Michael Herbst, Insight-driven design of novel SCF preconditioning strategies for mixed systems : A DFTK case-study.

• Vendredi 13/03/2020 à 15h30 en salle de séminaire du LJLL, Jeremy Weisman (LCT & LJLL), Acceleration of molecular dynamics methods using velocity jump processes.

• Vendredi 28/02/2020 à 15h30 en salle de séminaire du LJLL, Benjamin Rotenberg (PHENIX), « Use the force ! » Reduced variance estimators for radial distribution functions, generic 3D densities and (local) transport coefficients.

• Jeudi 27/02/2020 à 14h en salle 15-25.101, Philipp Schleich, How to solve a Linear System using a Quantum Computer

• Vendredi 07/02/2020 à 15h30 Virginie Ehrlacher (CERMICS), Moment constrained optimal transport problem : application to quantum chemistry (joint work with A. Alfonsi, R. Coyaud and D. Lombardi).

• Vendredi 24/01/2020 à 15h30, 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.

• Lundi 16/12/2019 à 15h30 à Jussieu en salle 15-25.103, Thomas Kühne (Paderborn University), Approximate computing in linear-scaling ab-initio molecular dynamics simulations.

• Vendredi 13/12/2019 à partir de 9h30, journée sur le langage Julia organisée par Michael Herbst (détails ici)

• Mardi 26/11/2019 à 11h au LJLL, Yugi Sujita (RIKEN), Development of GENESIS software for biomolecular simulations in cellular environments

• Vendredi 15/11/2019 à 15h30 au LJLL, Daniele Loco (Sorbonne Université), A "Minimum Image Convention" approach to long-range electrostatic in polarizable Hybrid Quantum/Classical Molecular Dynamics

• kick-off meeting of the ERC project EMC2 du lundi 07/10 au mercredi 09/10 à Jussieu

• Vendredi 30/08/2019 à 14h00 au LJLL, Zsuzsanna Tóth (University of Chemistry and Technology of Prague ), Hartree-Fock instability : Finding initial guess for UHF iteration.

• Vendredi 14/06/2019 à 15h30 au LJLL, Gabriel Stoltz (CERMICS, ENPC), Hybrid Monte Carlo methods for sampling probability measures on submanifolds.

• Vendredi 07/06/2019 à 15h30 au LJLL, Israel Michael Sigal (University of Toronto), On effective equations of quantum physics.

• Vendredi 24/05/2019 à 15h30 au LJLL, Jeremy Dalphin (Sorbonne Université), On the Computation of Maximal Probability Domains (MPDs) in Quantum Chemistry.

• Vendredi 10/05/2019 à 15h30 au LCT, Federica Agostini (LCP, Université Paris-Sud), Dynamics of electrons and nuclei in molecules : Beyond the Born-Oppenheimer approximation

• Vendredi 19/04/2019 à 15h30 au LJLL, Éric Cancès (ENPC), seconde session sur l’informatique quantique.

• Vendredi 05/04/2019 à 15h30 au LCT, Martin Weigt (LCQB, Sorbonne Université) Data-driven models of protein sequence landscapes : inference, 3D structure prediction and protein design

• Vendredi 22/03/2019 à 15h30 au LCT, Simon Huppert (INSP, Sorbonne Université) Utilisation du bain thermique quantique pour la simulation des effets quantiques nucléaires.

• Vendredi 08/03/2019 à 15h30 au LCT, 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.

• Vendredi 22/02/2019 Éric Cancès (ENPC) : An elementary introduction to quantum entanglement and its applications in physics and quantum computer science (présentation (pdf))

• Vendredi 15/02/2019 Jérôme Hénin (IBPC, Sorbonne Université) : Collective variable biases : a toolbox for computational experiments in biology

• Vendredi 18/01/2019 Anatole von Lilienfeld (Universität Baesel) : Quantum Machine Learning

• Mardi 18/12/2018 Shiang Fang (Harvard University) : Ab initio Electronic Structure Modeling of Layered Material Stacks

• Vendredi 30/11/2018 Upanshu Sharma (Cermics) : Quantifying coarse-graining error in SDEs.

• Vendredi 23/11/2018 Michael Herbst (Heidelberg University) : Design of the molsturm quantum-chemistry framework. (abstract)

• Vendredi 09/11/2018, Louis Thiry (ENS Paris) : Solid harmonic scattering transform for quantum energy regression (présentation (pdf))

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

• 9-10-11 janvier 2017 : Journées GDR Correl