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25 Sep-20 Oct 2017 Orsay (France)
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Program per week
MCTDH program :
*** We strive to have the program start around 9.30 and to finish the program around 17.00 ***
First week (25-29 September)
(lunch time between 1:00 and 2:00 p.m.)
Courses:
Program starts on Monday at 10:00 (coffea break at 9:30) and at 9:30 the other days On Monday Morning 10:00-10:10 introduction to the PSI2 program by Olivier Dulieu - Introduction to quantum dynamics, Roberto Marquardt, Strasbourg France - Introduction to MCTDH, Hans-Dieter Meyer, Heidelberg, Germany Afternoon: Lab session: MCTDH (coordinated by Hans-Dieter Meyer, Heidelberg, Germany): Infrared spectroscopy, photo-dissociation, bimolecular reactions, non-adiabatic processes, control of molecular processes with laser pulses. (4 hours) ---------------------------------------------- On Tuesday Morning 9:30-9:40 presentation of idris by Denis Girou - introduction to MCTDH, Hans-Dieter Meyer (following) - introduction to quantum dynamics, Roberto Marquardt (following) Afternoon: Lab session: MCTDH (coordinated by Hans-Dieter Meyer, Heidelberg, Germany): Infrared spectroscopy, photo-dissociation, bimolecular reactions, non-adiabatic processes, control of molecular processes with laser pulses. (4 hours) ---------------------------------------------- On Wednesday Morning: introduction to quantum dynamics, Roberto Marquardt (following) Afternoon: Lab session: MCTDH (coordinated by Hans-Dieter Meyer, Heidelberg, Germany): Infrared spectroscopy, photo-dissociation, bimolecular reactions, non-adiabatic processes, control of molecular processes with laser pulses. (2 hours) Course: Introduction to MCTDHB (dynamics of ultra-cold atoms), Sven Krönke, Hamburg, Germany (2 hours) ---------------------------------------------- on Thursday Morning Course: Introduction to MCTDHB (dynamics of ultra-cold atoms), Sven Krönke, Hamburg, Germany (1 hours) MCTDHX I: Program structure and boson example (Abstract) (coordinated by Marios Tsatsos): 2 hours Afternoon: MCTDHB (coordinated by Alexej Streltsov, Kassel/Heidelberg, Germany): quantum many-body dynamics on trapped ultra-cold bosons (4 hours) on Friday afternoon ---------------------------------------------- on Friday Morning: Introduction to MCTDHF (dynamics of electrons, attospectroscopy), Daniel Haxton, Berkeley, USA (3 hours) on Thursday morning: "MCTDHF description of electrons in molecules driven by strong laser pulses" (Abstract) Afternoon: Lab session: MCTDHF (coordinated by Daniel Haxton) (2 hours): "Attosecond dynamics of electrons in molecules with LBNL-AMO-MCDTHF" (Abstract) Lab session: MCTDX II: Fermion example and advanced topics (Abstract) (coordinated by Elke Fasshauer) (2 hours)
Second week (2-5 October):
Chairman: Ofir Alon
Monday 2 - Presentations and discussions on MCTDHB
10:00-10:30 Peter Schmelcher, University of Hamburg "ML-MCTDHX for the nonequilibrium quantum dynamics of ultracold systems" 10:30-11:00 Alexej Streltsov, Universitaet Kassel/Heidelberg "MCTDHB - status, achievements and perspectives" 11:00-11:30 Axel Lode, University of Basel "Fragmented Superradiance of a Bose-Einstein Condensate in an Optical 11:30 Discussion 13:00-14:30 Lunch 14:30-15:00 Camille Lévêque, Aarhus University (Abstract) "An introduction to the time-dependent restricted-active-space self-consistent-field theory for bosons" 15:00-15:30 Ofir Alon, Haifa, Israel: "Variance as a sensitive probe of correlations in Bose-Einstein condensates" (Abstract) 15:30 Informal discussions
Tuesday 3 - Presentations and discussions with other communities working on cold atoms :
9:30-9:45 Presentation of the Pascal Institute by Denis Ullmo and of the PSI2 program by Olivier Dulieu Day supported by the French CNRS Research Network (GdR) on Cold Atoms 9:45-10:15 Raphael Beinke, Heidelberg "Many-Body Effects in the Excitation Spectrum of Weakly-Interacting Bose-Einstein Condensates in One-Dimensional Optical Lattices" (Abstract) 10:15-10:45 Axel Lode, University of Basel "Granulation in an atomic Bose-Einstein condensate" (Abstract) 10:45-11:15 Thomas Bourdel (with Isabelle Bouchoule et Christoph Westbrook) , Laboratoire Charles Fabry: 11:15-11:45 Laurent Sanchez-Palencia, Ecole polytechnique (Abstract) "Spreading of information in out-of-equilibrium quantum systems with 11:45-13:00 Informal discussions 13:00-14:30 Lunch 14:30-15:00 Antoine Browaeys, Laboratoire Charles Fabry: "Experimental many-body physics using arrays of individual Rydberg atoms" (Abstract) 15:00-15:30 Guillaume Roux, The Laboratory of Theoretical Physics and Statistical Models "Some recent applications of matrix-product states" (Abstract) 15:30-16:00 Pierre-Élie Larré, ENS Paris: "Many-body quantum-phenomena gases in fluids of nonlinear light" (Abstract)
Wednesday 4 - Discussions and presentations on MCTDHF : Morning : 9:30-10:00 Daniel Haxton, California: "Predicting nonlinear laser physics of polyatomic molecules 10:00-10:30 Annika Bande, Helmholtz-Zentrum Berlin "Challenges for electron dynamics in open quantum systems" (Abstract) 10:30-11:00 Elke Faßhauer, Copenhagen: "Electron Dynamics with MCTDHF: Few Fermion Tunneling" (Abstract) 11:00-11:30 Henrik Larsson Kiel : "Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules" (Abstract)
Afternoon: 14:30-15:00 Pascal Salières, CEA, Paris-Saclay (experimental electronic dynamics): "High harmonic spectroscopy and attosecond photoionization spectroscopy at the ATTOLAB facility"
Thursday 5 Theoretical simulations to reproduce experiments (femto and atto) using vMCG and MCTDH and presentations and discussions with other communities working on femto- and attospectroscopy Day supported by the French CNRS Research Network Ultrafast phenomena 9:30-10:00 Graham Worth, London "General presentation of MCTDH and of the vMCG Method (Complete Simulations of Non-Adiabatic Dynamics using a Gaussian Wavepacket Basis)" (Abstract) 10:00-10:30 Benjamin Lasorne, University of Montpellier "Direct Dynamics with vMCG: applications to ultrafast photochemistry and control" (Abstract) 10:30-11:00 Agnes Vibok Debrecen, Hungary : "Electronic and Nuclear Quantum Dynamics in Ozone on a Femtosecond 11:00-11:30 Danielle Dowek, ISMO, CNRS, University Paris Sud "Time-resolved molecular frame photoemission at the atto-to-femtosecond scale: a sensitive probe of the dynamics of photoionization and relaxation of excited molecular states" 11:30-13:00 Informal discussions 13:00-14:30 Lunch 14:30-15:00 Lionel Poisson, CEA, Paris-Saclay: "Self-Trapping Relaxation Decay Investigated by Time-Resolved Photoelectron Spectroscopy" 15:00-15:30 Laurent Nahon, synchrotron Soleil, , Paris-Saclay "From Static to time-resolved Photoelectron circular dichroism (PECD) in the photoionization of gas phase chiral systems" (Abstract) 15:30-16:00 Marino Marsi, Laboratoire de Physique des solides, Paris-Saclay "Ultrafast study of out-of-equilibrium quantum materials" (Abstract) 16:00-16:30 Anja Röder, CEA, Paris-Saclay: "Uncovering the excited-state dynamics of radicals using photoelectron spectroscopy" (Abstract)
10:30-11:00 Edouard Hertz, Dijon: "Investigation and control of a ring-opening reaction" 11:00-11:30 Benjamin Gonon, Montpellier "Simulations quantiques non-adiabatiques d’un photo-interrupteur moléculaire vers un dialogue expérience-théorie" 11:30-12:00 Raluca Cireasa, ISMO, CNRS, University Paris Sud:
"New tools for chemistry: high-order harmonic generation for dynamics studies of biologically relevant molecules" (Abstract)
Week 3 (9-13 October):
Monday 9 - Presentations and discussions on spectroscopy and astro-chemistry 10:00 a.m. 10:00-10:30 Steve Ndengué, Rolla, Missouri "Quantum Dynamics MCTDH calculations applied to astrochemistry and atmospheric chemistry" (Abstract) 10:30-11:00 Laurent Wiesenfeld, Grenoble "Rotational and rovibrational quenching for astrophysical applications" 11:00-11:30 Roberto Marquardt, University of Starsbourg "Surface Diffusion Rates of Adsorbates from Molecular Quantum Dynamics Calculations" (Abstract) 11:30 Informal discussion 13:00 Lunch 14:30-15:00 Ioan Schneider, Université du Havre "Reactive collisions of electrons with molecular cations: from time-independent to time-dependent approaches" (Abstract) 15:00-15:30 Peter Reinhardt, Laboratoire de Chimie Théorique Université Pierre et Marie Curie "Mass-independent isotope fractionation in ozone" (Abstract)
Tuesday 10 - Presentations and discussions with other communities working on molecular spectroscopy Day supported by the French CNRS Research Network of Molecular Spectroscopy 9:30 a.m. 9:30-10:15 Hans-Dieter Meyer: general presentation of MCTDH and several examples of applications in molecular spectrocopy 10:15-11:00 Isabelle Kleiner (matin), Laboratoire Interuniversitaire des Systemes Atmospheriques, Universites Paris Est et Paris Diderot "New challenges in high resolution molecular spectroscopy" (Abstract) 11:00-11:30 Halima Mouhib, Laboratoire de Modélisation et Simulation Multi Echelle, Université Marne-la-Vallée: "Structural Studies of biological active compounds in different states of aggregations" (Abstract) 11:30-12:00 Vincent Boudon, Université de Bourgogne "Modeling high-resolution spectra of highly-symmetric polyatomic molecules: overview, need and challenges" (Abstract) 11:45 Informal discussions 13:00 Lunch 14:30-15:00 Olivier Pirali, ISMO, Paris-Salay "Assigning the rotational structures of large polyatomic molecules and open-shell systems. Interplay between experiment and quantum chemical calculations" 15:00-15:30 Vladimir Tyuterev, Université de Reims ""Highly excited molecular states: challenge for spectroscopy, dynamics 15:30-16:00 Anne Zehnacke, ISMO, Paris-Saclay "Applications of vibrational spectroscopy to chirality effects" (Abstract) 16:00 Tea time Wednesday 11 - Hamiltonian operators
10:00 10:00-10:30 Tucker Carrington, Kingston, Canada: "An MCTDH collocation method - obviating the need for a sum-of-products potential energy surface" (Abstract) 10:30-11:00 Arnaud Leclerc, Université de Lorraine, France "Usind reduced-rank iterative methods to calculate vibrational spectra" (Abstract) 10:30 Informal discussions 13:00 Lunch 14:30 p.m. Discussion and presentation the form of the operators : 14:30-15:00 Markus Schröder, Heidelberg "Transforming high-dimensional potential energy surfaces into sum-of-products from using Monte-Carlo methods" (Abstract) 15:00-15:30 Daniel Pelaez-Ruiz, Lille "Multigrid POTFIT revisited: The Singular-Value Decomposition Multigrid POTFIT (SVD-MGPF) algorithm" (Abstract) 15:30-16:00 Frank Otto, London: "Multi-Layer Operators: a new way to represent the Hamiltonian for ML-MCTDH" (Abstract)
Thursday 12 - Hamiltonian operators Day supported by the French CNRS Research Network of theoretical chemistry (RFCT) In the morning : kinetic energy operators Invited participants: 10:00-11:00André Nauts, Louvain-la-Neuve, Belgium and David Lauvergnat LCP LCP, Orsay "Coordinates and Kinetic Energy Operator" (Abstract) 11:00 Informal discussions 13:00 Lunch In the afternoon : potential energy operators 14:30-15:00 Richard Dawes, Rolla, Missouri "Automated Fitting of PESs using Interpolation:Interfacing to MCTDH?" (Abstract) 15:00-15:30 Céline Léonard, Laboratoire de Modélisation et Simulation Multi Echelle, Université Marne-la-Vallée France : “Examples of high quality Potential Energy Surfaces for Dynamic Applications” 15:30-16:00 Alex Brown, University of Alberta, Canada: "Fitting potential energy surfaces to sum-of-products form with neural networks using exponential neurons" (Abstract) Friday 13 October : 9:30-10:30 Yohann Scribano, Montpellier "Adiabatic model for cold molecule-molecule collisions : Application to rotational excitation of water colliding with para-Hydrogen molecule" (Abstract) Discussion and presentation on biological problems : 10:30-11:00 Aurélien de la Lande, LCP, Orsay "A microscopically realistic modelling of ultrafast photoinduced electron transfer in proteins, a combined QM/MM and MCTDH study" 11:00-11:30 David Mendive-Tapia, Heidelberg "Multidimensional quantum mechanical modeling of electron transfer and electronic coherence in plant cryptochromes: the role of initial bath conditions" (Abstract)
Week 4 (16-20 October) : future of MCTDH
Chairman : Hans-Dieter Meyer
Monday 16 October : 10:00 a.m. Hans-Dieter Meyer: MCTDH overview and perspectives Graham Worth, London: Presentation of Quantics Afternoon 14:30-15:00 Daniel Borgis Presentation of the (house of simulation) 15:00-15:30 Presentation by Mathieu Lobet (house of simulation) on modern architectures: "Modern many-core CPU architecture: a promise for future exascale super-computers" (Abstract) 15:30-16:00 Ralph Welsch (Hamburg) : "A tale of GPUs and FPGAs: Prospects of modern comuting architectures for MCTDH calculations" (Abstract) 16:00-16:30 Oliver Kuehn Rostock, "Multidmensional Quantum Dynamics of Coupled Electronic and Nuclear Degrees of Freedom" (Abstract) Tuesday 17 October :
Morning: 9:30-10:00 Irene Burghardt: "Multiconfigurational Gaussian Wavepacket Dynamics: Interpolating 10:00-10:30 Frank Otto, London: "Multi-Layer Potfit: current and future implementations" (Abstract) 10:30-13:00 presentations and discussions on the MCTDHX programs Peter Schmelcher, Sven Krönke, Hamburg Alexej Streltsov, Universitaet Kassel/Heidelberg Afternoon: Formal discussion on the future development of the MCTDH package
Wednesday 18 October Morning: 10:00 Haobin Wang on ML-MCTDH programming Afternoon: Oriol Vendrell : some perspectives for ML-MCTDH-X with second quantization Graham Worth: vMCG
Thursday 19 October : 10:00 a.m. Uwe Manthe: new perspectives from the group of Bielfeld
2:00 p.m. Terry Frankcombe, Australian National University: "Growing potentials with vMCG" (Abstract) Henrik Larsson: "LAGOM: A Python/C++ package for quantum dynamics with and without MCTDH" (Abstract) Friday 20 October : 10:00 a.m. General discussion
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