Scientific programme

	Tue. 28	Wed. 29	Thu. 30	Fri. 31
08:00 09:00 10:00 11:00 12:00 13:00 14:00 15:00 16:00 17:00 18:00	Registration 8:30 - 9:45 (1h15) Registration Registration Welcome 9:45 - 10:00 (15min) Welcome A. Taki, Vice-Dean for Research (FST Lille) Multiconfiguration Time-Dependent Hartree (MCTDH): A brief introduction and discussion of new developments 10:00 - 10:40 (40min) Multiconfiguration Time-Dependent Hartree (MCTDH): A brief introduction and discussion of new developments H.-D. Meyer Coffee break 10:40 - 11:20 (40min) Coffee break Electronic Energy Flow in Photosynthetic Pigment-Protein-Complexes 11:20 - 11:50 (30min) Electronic Energy Flow in Photosynthetic Pigment-Protein-Complexes O. Kühn Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation 11:50 - 12:20 (30min) Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation G. Rauhut Lunch 12:20 - 14:00 (1h40) Lunch Real time dynamics of doped helium nanodroplets using 4He-TDDFT 14:00 - 14:40 (40min) Real time dynamics of doped helium nanodroplets using 4He-TDDFT N. Halberstadt Collective conical intersections in cavity femtochemistry 14:40 - 15:10 (30min) Collective conical intersections in cavity femtochemistry O. Vendrell MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces 15:10 - 15:30 (20min) MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces G. Richings Coffee break 15:30 - 16:00 (30min) Coffee break A collocation-based multi-configuration time-dependent Hartree method for computing vibrational spectra 16:00 - 16:40 (40min) A collocation-based multi-configuration time-dependent Hartree method for computing vibrational spectra T. Carrington Direct quantum nonadiabatic dynamics in the moving crude adiabatic representation 16:40 - 17:00 (20min) Direct quantum nonadiabatic dynamics in the moving crude adiabatic representation L. Joubert-Doriol Efficient approaches to multidimensional quantum dynamics: Dynamical pruning in phase, position and configuration space 17:00 - 17:20 (20min) Efficient approaches to multidimensional quantum dynamics: Dynamical pruning in phase, position and configuration space H. Larsson Presentation CaPPA 17:20 - 17:30 (10min) Presentation CaPPA D. Petitprez Welcome Reception 17:30 - 18:50 (1h20) Welcome Reception	Non-adiabatic Photochemistry using Grids and Gaussians 9:00 - 9:40 (40min) Non-adiabatic Photochemistry using Grids and Gaussians G. Worth Joined experimental/theoretical study of the control of the ring opening in spiropyrane molecules : role of the quantum interferences 9:40 - 10:10 (30min) Joined experimental/theoretical study of the control of the ring opening in spiropyrane molecules : role of the quantum interferences F. Gatti New Vibronic Calculations for the A2E" State of the Nitrate Radical 10:10 - 10:40 (30min) New Vibronic Calculations for the A2E" State of the Nitrate Radical J. Stanton Coffee break 10:40 - 11:20 (40min) Coffee break Quantum Grow: Converging wave packet calculations from ab initio data 11:20 - 11:50 (30min) Quantum Grow: Converging wave packet calculations from ab initio data T. Frankcombe Variational Gaussian methods for quantum dynamics 11:50 - 12:20 (30min) Variational Gaussian methods for quantum dynamics M. Bonfanti Lunch 12:20 - 14:00 (1h40) Lunch Ab Initio Potential and Dipole Moment Surfaces and Quantum Calculations of the IR Spectra of the Formic Acid Dimer 14:00 - 14:40 (40min) Ab Initio Potential and Dipole Moment Surfaces and Quantum Calculations of the IR Spectra of the Formic Acid Dimer J. Bowman Computational Dynamics and Spectroscopy: Applications to HFCO 14:40 - 15:10 (30min) Computational Dynamics and Spectroscopy: Applications to HFCO A. Brown Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte-Carlo methods 15:10 - 15:30 (20min) Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte-Carlo methods M. Schröder Coffee break 15:30 - 16:00 (30min) Coffee break Smolyak scheme and on-the-fly kinetic energy operator, an efficient combination: application to malonaldehyde in 21D 16:00 - 16:30 (30min) Smolyak scheme and on-the-fly kinetic energy operator, an efficient combination: application to malonaldehyde in 21D D. Lauvergnat IBr branching ratio using excitation and control pulses parallel to molecular axis 16:30 - 16:50 (20min) IBr branching ratio using excitation and control pulses parallel to molecular axis C. Sanz-Sanz Poster Session 16:50 - 18:50 (2h) Poster Session Poster Session	Path Integral Simulations of Fluxional Molecules: From the Gas Phase into Quantum Solvation in Superfluid Helium 9:00 - 9:40 (40min) Path Integral Simulations of Fluxional Molecules: From the Gas Phase into Quantum Solvation in Superfluid Helium D. Marx Path Integral Based Approximations to Quantum Dynamics for High Dimensional Systems 9:40 - 10:10 (30min) Path Integral Based Approximations to Quantum Dynamics for High Dimensional Systems M. Rossi Quadratic string method for locating instantons: tunneling splittings in water pentamer 10:10 - 10:40 (30min) Quadratic string method for locating instantons: tunneling splittings in water pentamer M. Cvitas Coffee break 10:40 - 11:20 (40min) Coffee break Quantum computations of nano-confined molecules 11:20 - 11:50 (30min) Quantum computations of nano-confined molecules R. Prosmiti Energy transfer among electronic systems: A roadmap to ICEC and the quest for more dimensions 11:50 - 12:20 (30min) Energy transfer among electronic systems: A roadmap to ICEC and the quest for more dimensions A. Bande Lunch 12:20 - 13:50 (1h30) Lunch System-bath quantum dynamics for energy transfer at surfaces 13:50 - 14:30 (40min) System-bath quantum dynamics for energy transfer at surfaces P. Saalfrank Time Dependent Quantum Dynamics of the Diffusion Rates of Adsorbates 14:30 - 15:00 (30min) Time Dependent Quantum Dynamics of the Diffusion Rates of Adsorbates R. Marquardt Site-based approach to molecule-metal scattering: how to treat quantized relaxation 15:00 - 15:30 (30min) Site-based approach to molecule-metal scattering: how to treat quantized relaxation J. C. Tremblay Coffee break 15:30 - 16:00 (30min) Coffee break Dynamics and Spectroscopy of Complex Molecular Systems at Finite Temperature: a Thermo-Field Dynamics approach 16:00 - 16:20 (20min) Dynamics and Spectroscopy of Complex Molecular Systems at Finite Temperature: a Thermo-Field Dynamics approach R. Borrelli Exciton Relaxation Dynamics in pi Conjugated Polymer Systems 16:20 - 16:40 (20min) Exciton Relaxation Dynamics in pi Conjugated Polymer Systems J. Mannouch QDN Discussion / City Tour 16:40 - 18:50 (2h10) QDN Discussion / City Tour	Applications of the Multi-Layer Multi-Configuration Time-Dependent Hartree Method for Bosons to the Nonequilibrium Quantum Dynamics of Ultracold Systems 9:00 - 9:40 (40min) Applications of the Multi-Layer Multi-Configuration Time-Dependent Hartree Method for Bosons to the Nonequilibrium Quantum Dynamics of Ultracold Systems P. Schmelcher Simulating single-shot images 9:40 - 10:10 (30min) Simulating single-shot images A. Lode Variance of a Bose-Einstein condensate: Lessons from MCTDHB 10:10 - 10:40 (30min) Variance of a Bose-Einstein condensate: Lessons from MCTDHB O. Alon Coffee break 10:40 - 11:20 (40min) Coffee break Quantum Simulation of Thermal Transport Processes 11:20 - 11:50 (30min) Quantum Simulation of Thermal Transport Processes H. Wang Mode-selective chemistry in the reactions of CH4 and CHD3 with hydrogen 11:50 - 12:20 (30min) Mode-selective chemistry in the reactions of CH4 and CHD3 with hydrogen R. Ellerbrock Lunch 12:20 - 13:50 (1h30) Lunch Matsubara dynamics: classical dynamics with quantum statistics 13:50 - 14:30 (40min) Matsubara dynamics: classical dynamics with quantum statistics S. Althorpe Ring-Polymer Molecular Dynamics for Photochemistry 14:30 - 15:00 (30min) Ring-Polymer Molecular Dynamics for Photochemistry R. Welsch Ring-polymer instanton theory: a practical ab initio approach for simulating tunnelling 15:00 - 15:30 (30min) Ring-polymer instanton theory: a practical ab initio approach for simulating tunnelling J. Richardson Coffee break 15:30 - 16:00 (30min) Coffee break Dynamical choice (i.e. spawning) of the numbers of Single-Particle Functions (SPFs) in MCTDH calculations: Optimal choice of unoccupied SPFs and regularization of the equations of motionecture 16:00 - 16:20 (20min) Dynamical choice (i.e. spawning) of the numbers of Single-Particle Functions (SPFs) in MCTDH calculations: Optimal choice of unoccupied SPFs and regularization of the equations of motionecture D. Mendive-Tapia GAP-vMCG: Variational Multiconfigurational Gaussian method on Gaussian-approximated potentials 16:20 - 16:40 (20min) GAP-vMCG: Variational Multiconfigurational Gaussian method on Gaussian-approximated potentials I. Polyak Concluding remarks 16:40 - 17:00 (20min) Concluding remarks

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