Planning

Wednesday, January 8, 2020

Time Event  
13:00 - 13:45 Welcome with coffee and refreshments (LILIAD espace evenementiel )  
13:45 - 14:15 Kick-off (LILIAD Amphi B)  
14:15 - 15:15 Quantum N-body problem in theoretical chemistry (LILIAD Amphi B) - Emmanuel Fromager  
14:15 - 15:15 › Le problème quantique à N-corps en chimie théorique - Michel Caffarel, Lab. Chimie et Physique Quantiques  
15:15 - 15:35 Short presentation(s) (LILIAD Amphi B) - Emmanuel Fromager  
15:15 - 15:35 › Overview of selected configuration interaction and its coupling with DFT - Emmanuel Giner, Laboratoire de Chimie Théorique  
15:50 - 16:30 Coffee break (LILIAD espace evenementiel )  
16:30 - 17:30 Quantum N-body problem in condensed matter physics (LILIAD Amphi B) - Emmanuel Fromager  
16:30 - 17:30 › Quantum N-body problem in condensed matter physics - Pina Romaniello, Laboratoire de Physique Théorique - IRSAMC  
17:30 - 17:50 Short presentation(s) (LILIAD Amphi B) - Emmanuel Fromager  
17:30 - 17:50 › The Quantum Many-Body Problem from a Dynamical Mean Field Perspective - Silke Biermann, Centre de Physique Théorique [Palaiseau]  
17:50 - 19:30 Poster session (LILIAD espace evenementiel )  
17:50 - 19:30 › Analysis of self-consistent field and direct minimization algorithms for electronic structure - Gaspard Kemlin, CERMICS  
17:50 - 19:30 › Automatic computation of global intermolecular potential energy surfaces for non-covalently bound systems - Ramon Lorenzo PANADES-BARRUETA, Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM), Unité Mixte de Recherche (UMR) 8523, Université de Lille, Bât. P5, Villeneuve d'Ascq Cedex  
17:50 - 19:30 › Calculation of effective interaction among different electronic shell using cRPA in ABINIT - Robinson Outerovitch, CEA, DAM, DIF, F-91297 Arpajon, France  
17:50 - 19:30 › Direct nonadiabatic quantum dynamics in the moving crude adiabatic representation - Loic Joubert-Doriol, Université Paris-Est Marne-la-Vallée  
17:50 - 19:30 › Exploration of the Core Valence Separation approximation to obtain the ionization potentials of the core electrons by the EOM-CCSD method according to a 4-component relativistic approach - Loïc Halbert, Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523  
17:50 - 19:30 › Molecule-fixed axes in many-body Hamiltonians - Mirjana Mladenovic, Laboratoire de Modélisation et Simulation Multi Echelle  
17:50 - 19:30 › New Hohenberg-Kohn theorems - Louis Garrigue, CEntre de REcherches en MAthématiques de la DEcision  
17:50 - 19:30 › Nuclear quantum effects in protonated water clusters - Michele Casula, Institut de minéralogie, de physique des matériaux et de cosmochimie  
17:50 - 19:30 › Quantum motion of small molecular hydrogen clusters confined by carbon nanostructures - Alexander Mitrushchenkov, Laboratoire MSME  
17:50 - 19:30 › Relativistic range-separated density functional theory - Julien PAQUIER, Laboratoire de chimie théorique  
17:50 - 19:30 › Representing continuum wave functions with complex Gaussian functions - Abdallah AMMAR, LPCT, UMR 7019 - Arnaud Leclerc, LPCT, UMR 7019 - Lorenzo Ugo Ancarani, LPCT, UMR 7019  
17:50 - 19:30 › Stochastic treatment of electronic dissipation on top of a mean-field approach. - Phuong Mai Dinh, Laboratoire de Physique Théorique de Toulouse  
17:50 - 19:30 › Theoretical approach for simulating single photon double core ionization of small molecules - Anthony Ferté, Laboratoire de Chimie Physique - Matière et Rayonnement  
17:50 - 19:30 › Theoretical core spectroscopy of molecules interacting with ice surfaces - Richard Asamoah Opoku, University of Lille  
17:50 - 19:30 › Unitary Group Adapted Iterative Configuration Expansion(ICE): Implementation and Applications - Vijay gopal CHILKURI, Max-Planck-Institut für Kohlenforschung (coal research)  

Thursday, January 9, 2020

Time Event  
09:10 - 10:30 Short presentation(s) (LILIAD Amphi B) - Julien Toulouse  
09:10 - 09:30 › N-centered ensemble density-functional theory for open systems - Emmanuel Fromager, Laboratoire de Chimie Quantique, Institut de Chimie de Strasbourg  
09:30 - 09:50 › Progress in time-dependent density functional theory for excited states - Miquel Huix-Rotllant, Institut de Chimie Radicalaire, CNRS - Aix-Marseille Université  
09:50 - 10:10 › From pseudopotentials for the cemical environment to challanges in the computational treatment of catalysis - Paola Nava, Institut des Sciences Moléculaires de Marseille, UMR7313  
10:10 - 10:30 › Simulating molecular properties on a quantum computer - Bruno SENJEAN, Instituut-Lorentz, Universiteit Leiden, P.O. Box 9506, 2300 RA Leiden, The Netherlands  
10:30 - 11:00 Coffee break (LILIAD espace evenementiel )  
11:00 - 12:00 Quantum N-body problem in mathematics (LILIAD Amphi B) - Julien Toulouse  
11:00 - 12:00 › Problème quantique à N-corps en mathématiques - Mathieu Lewin, CEntre de REcherches en MAthématiques de la DEcision  
12:00 - 12:20 Short presentation(s) (LILIAD Amphi B) - Julien Toulouse  
12:00 - 12:20 › Using the density-functional toolkit (DFTK) to investigate floating-point error and improve SCF convergence in density-functional theory - Michael Herbst, CERMICS  
12:20 - 13:50 Lunch (LILIAD espace evenementiel )  
13:10 - 13:40 Reunion bureau GDR (LILIAD Amphi B)  
13:50 - 14:50 Quantum N-body problem in nuclear physics (LILIAD Amphi B) - Marcella Grasso  
13:50 - 14:50 › Le problème quantique à N-corps en physique nucléaire - Thomas Duguet, cea saclay Irfu/DPHN  
14:50 - 15:30 Short presentation(s) (LILIAD Amphi B) - Marcella Grasso  
14:50 - 15:10 › Embedding nuclear physics inside the unitary-limit window - Mario Gattobigio, Institut de Physique de Nice, CNRS, Universite Cote d'Azur  
15:10 - 15:30 › Insights into chemiluminescence from ab initio molecular dynamics simulations and machine learning analysis - Morgane Vacher, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation  
15:30 - 16:00 Coffee break (LILIAD espace evenementiel )  
16:00 - 17:00 Short presentation(s) (LILIAD Amphi B) - Pierre-François Loos  
16:00 - 16:20 › On the Road to the Modeling of Resonance UV/vis Spectroscopic Properties - Éric BRÉMOND, Université de Paris  
16:20 - 16:40 › La boite à outils de l'algèbre extérieure pour le problème à N-corps fermionique - Patrick Cassam-Chenaï, Université Côte d'Azur  
16:40 - 17:00 › DFT-based exchange vertex for the correlation energy and excited states - Maria Hellgren, Institut de minéralogie, de physique des matériaux et de cosmochimie  
17:00 - 17:20 Break (LILIAD espace evenementiel )  
17:20 - 18:00 Short presentation(s) (LILIAD Amphi B) - Pierre-François Loos  
17:20 - 17:40 › Playing with the reduced density-matrix: representability, functionals and embedding - Matthieu Saubanère, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier  
17:40 - 18:00 › New theoretical approaches to describe single- and multi-photon processes in atoms and molecules - Eleonora Luppi, Sorbonne Université  
19:30 - 23:55 Conference dinner - Lille city center  

Friday, January 10, 2020

Time Event  
09:10 - 10:30 Short presentation(s) (LILIAD Amphi B) - Maria Hellgren  
09:10 - 09:30 › Dynamics of electrons and nuclei in molecules: Beyond the Born-Oppenheimer approximation - Federica Agostini, Laboratoire de Chimie Physique, UMR 8000 CNRS/University Paris-Sud, University Paris-Saclay  
09:30 - 09:50 › Striking many-body effects in a simple oxide: the B2O3 case - Guillaume Ferlat, Université Pierre et Marie Curie - Paris 6  
09:50 - 10:10 › Excitations of correlated nucleons within the second random-phase approximation - Marcella Grasso, IPN Orsay  
10:10 - 10:30 › ANALYTICITY AND hp DISCONTINUOUS GALERKIN APPROXIMATION OF NONLINEAR SCHRÖDINGER EIGENPROBLEMS - Yvon Maday, Laboratoire Jacques-Louis Lions, Institut Universitaire de France  
10:30 - 11:00 Coffee break (LILIAD espace evenementiel )  
11:00 - 12:00 Short presentation(s) (LILIAD Amphi B) - Paola Nava  
11:00 - 11:20 › IONIZATION PROCESSES OF ATOMS AND MOLECULES: A STURMIAN APPROACH - Ugo Ancarani, Laboratoire de Physique et Chimie Théoriques  
11:20 - 11:40 › Molecular Density Functional Theory and its coupling with the N body quantum problem - Guillaume Jeanmairet, Réseau sur le stockage électrochimique de l'énergie, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX  
11:40 - 12:00 › Relativistic equation of motion coupled cluster theory - André Severo Pereira Gomes, Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523  
12:00 - 12:20 Discussions (LILIAD Amphi B)  
12:20 - 13:00 Lunch buffet (LILIAD espace evenementiel )  
  
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