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.)




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 


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)


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


introduction to quantum dynamics, Roberto Marquardt (following)


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


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


MCTDHB (coordinated by Alexej Streltsov, Kassel/Heidelberg, Germany): quantum many-body dynamics on trapped ultra-cold bosons (4 hours) on Friday afternoon


on Friday


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)


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



Peter Schmelcher, University of Hamburg

"ML-MCTDHX for the nonequilibrium quantum dynamics of ultracold systems"


Alexej Streltsov, Universitaet Kassel/Heidelberg

"MCTDHB - status, achievements and perspectives"


Axel Lode, University of Basel

"Fragmented Superradiance of a Bose-Einstein Condensate in an Optical
cavity and Introduction to MCTDH-X for atoms in cavities" (Abstract)

11:30 Discussion

13:00-14:30 Lunch


Camille Lévêque, Aarhus University (Abstract)

"An introduction to the time-dependent restricted-active-space self-consistent-field theory for bosons"


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)


Axel Lode, University of Basel

 "Granulation in an atomic Bose-Einstein condensate" (Abstract)


Thomas Bourdel (with Isabelle Bouchoule et Christoph Westbrook) , Laboratoire Charles Fabry:
"Dynamics of ultracold Bose quantum gases and in particular of bright solitons" (Abstract)


Laurent Sanchez-Palencia,  Ecole polytechnique  (Abstract)

"Spreading of information in out-of-equilibrium quantum systems with
variable-range interactions"

11:45-13:00 Informal discussions

13:00-14:30 Lunch


Antoine Browaeys, Laboratoire Charles Fabry:

"Experimental many-body physics using arrays of individual Rydberg atoms" (Abstract)


Guillaume Roux, The Laboratory of Theoretical Physics and Statistical Models

 "Some recent applications of matrix-product states" (Abstract)


Pierre-Élie Larré, ENS Paris:

"Many-body quantum-phenomena gases in fluids of nonlinear light" (Abstract)


Wednesday 4 - Discussions and presentations on MCTDHF :

Morning :


Daniel Haxton, California:

"Predicting nonlinear laser physics of polyatomic molecules
with MCTDHF" (Abstract)


Annika Bande, Helmholtz-Zentrum Berlin

"Challenges for electron dynamics in open quantum systems" (Abstract)


Elke Faßhauer, Copenhagen:

"Electron Dynamics with MCTDHF: Few Fermion Tunneling" (Abstract)


Henrik Larsson Kiel :

"Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules" (Abstract)




Pascal SalièresCEA, 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


Graham Worth, London

"General presentation of MCTDH and of the vMCG Method (Complete Simulations of Non-Adiabatic Dynamics using a Gaussian Wavepacket Basis)" (Abstract)


Benjamin Lasorne,  University of Montpellier

"Direct Dynamics with vMCG: applications to ultrafast photochemistry and control" (Abstract)


Agnes Vibok Debrecen, Hungary :

"Electronic and Nuclear Quantum Dynamics in Ozone on a Femtosecond
Timescale: Theory and Experiment"

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"


Informal discussions

13:00-14:30 Lunch


Lionel Poisson, CEA, Paris-Saclay:

"Self-Trapping Relaxation Decay Investigated by Time-Resolved Photoelectron Spectroscopy"


Laurent Nahon, synchrotron Soleil, , Paris-Saclay

"From Static to time-resolved Photoelectron circular dichroism (PECD) in the photoionization of gas phase chiral systems" (Abstract)


Marino Marsi, Laboratoire de Physique des solides, Paris-Saclay

"Ultrafast study of out-of-equilibrium quantum materials" (Abstract)


Anja Röder, CEA, Paris-Saclay:

"Uncovering the excited-state dynamics of radicals using photoelectron spectroscopy" (Abstract)

 Friday 6 - Collaborations Theory/experiments using MCTDH


Edouard Hertz, Dijon:

"Investigation and control of a ring-opening reaction"


Benjamin Gonon, Montpellier

 "Simulations quantiques non-adiabatiques d’un photo-interrupteur moléculaire vers un dialogue expérience-théorie"


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):


Chairman: Roberto Marquardt


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
and astrophysics" (Abstract)

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



10:00-10:30 Tucker Carrington, Kingston, Canada:

Tucker Carrington web page

"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


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 :



9:30-10:00 Irene Burghardt:

"Multiconfigurational Gaussian Wavepacket Dynamics: Interpolating  
between Accurate Quantum Dynamics and the Quantum-Classical Limit"

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


Formal discussion on the future development of the MCTDH package


Wednesday 18 October


10:00 Haobin Wang on ML-MCTDH programming


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"


Friday 20 October :

10:00 a.m.  General discussion



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