calque

Schools

Quantum dynamics in molecular systems: theory, modelling, simulation

November 9, 2015 to November 13, 2015
Location : IDRIS (Institut du développement des ressources informatiques et scientifiques), Bât. 506, Université Paris-Sud, 91400 Orsay, France noeud CECAM Ile-de-France ET Noeud du Centre français de Calcul Atomique et Moléculaire Grand Sud Ouest (CECAM-GSO)

Organisers

  • Olivier Dulieu (Laboratoire Aimé Cotton, Orsay, France)
  • Honvault Pascal (Laboratoire Interdisciplinaire Carnot de Bourgogne, Université de Bourgogne, Dijon, France)
  • Majdi Hochlaf (Universite Paris-Est Marne-la-Vallee, France)
  • Andrea Simoni (Institut de Physique de Rennes, University of Rennes 1, France)
  • Thierry Stoecklin (Institut des Sciences Moleculaires CNRS-UMR 5255, Universite de Bordeaux, France, France)

Supports

   CECAM

   Labex Palm

   Thems

Description

NOTE: REGISTRATION FOR THIS TUTORIAL IS NOW CLOSED

NEW! Two maps for directions are now available on the website as PDF files.

LOCATION: IDRIS (Institut du développement et des ressources en informatique scientifique), Bât. 506, Université Paris-Sud, 91400 Orsay, France. To get there from the hotel, you can: (1) take the bus number 9 at "Le Guichet" toward "Jouy-en-Josasse" or "Saclay - Val d'Albian", and to get off at station "De Broglie". The bus trip is about 10 minutes, and there is one bus every 10 minutes at the rush hours (http://www.transdev-idf.com/horaire-ligne-9-mobicaps_006). The IDRIS building faces the bus stop. (2) go by foot. It takes approximately 20 minutes, but it is steep. Please see the corresponding maps on this website. In the building, you can have an Wi-Fi internet access through the "Eduroam" service.

IMPORTANT: To enter the IDRIS building you will have to give your passport or ID card to the guardian, who will give it back to you when you leave the building. Please do not forget your passport or ID card.

ACCOMODATION: The local accomodation (mostly in double rooms) is supported and has been arranged (in principle for 5 nights, including breakfasts, lunches and coffee breaks) for all participants by the tutorial organization. Participants are expected to arrive on Sunday, November 8, and leave on Friday, November 13.

Rooms have been booked for everyone at Hotel d'Orsay (http://www.hotel-orsay.com/) from Sunday night until Friday morning (except otherwise specified). The hotel is at walking distance from the stop "Le Guichet" on  the line B of the RER network (http://www.transilien.com/itineraire/ligne/init?codeLigne=B). When you get off the RER, walk towards the head of the platform, and through the tunnel to reach the other side of the railway. To go from the station to the hotel, please check the map available on this website. The front desk will be open anytime. AFter 11 pm, the door is closed, and you should ring to call the receptionist. 

Directions: Directions to the "Le Guichet" station are as follows: (1) If you arrive at CDG airport, please follow the signs "Paris by train", leading you to the RER trains. There are automatic machines to buy a ticket. Select the stop "Le Guichet" for your ticket. Make sure to take a RER B train towards "Saint-Rémy les Chevreuse" (see lightened spots on the indication panel). Le Guichet is toward the end of the line; (2) If you arrive to ORLY airport, you will need to follow the signs to Orlyval, a shuttle train that will take you to Antony. From there, take the RER B as indicated above. (3) If you arrive at a train station, you would need to check the Metro maps to join the RER B line (http://www.ratp.fr/en/ratp/c_20558/maps/), and proceed as before.

Dinners will be self-organized (except on Thursday evening), Being close to Paris, participants may take this opportunity to enjoy the city. Several restaurants are also located in Orsay city (see a list -in French- here: http://www.mairie-orsay.fr/vie-pratique/commercants-artisans.html?id=27. Note that depending on your arrival time in Orsay on Sunday (see the list above), it may be that some restaurants are closed. If you plan to arrive in the evening, we strongly advise you to get some dinner prior reaching Orsay.

PROGRAMME: The final program is now available. Please check regularly the webpage for possible last minute changes.

POSTER SESSION: please note that a poster session will take place on Thursday evening, in a social atmosphere including light food and drinks. We are looking forward all participants to take this opportunity to present their ongoing research.

SCIENTIFIC PURPOSE OF THE TUTORIAL:

Despite the amazing increase of computing facilities, the quantum dynamics of molecular systems limited to a few atoms remains a challenging task, nowadays required in many forefront scientific areas like cold and ultracold physics and chemistry, astrochemistry, cold plasmas.

The purpose of the tutorial is to present the state-of-the-art approaches for the treatment of atomic and molecular collisions involving both ground and excited electronic states. It covers the computation of multidimensional potential energy surfaces and dynamical couplings (emphasizing on the newly implemented dynamical and explicitly correlated methods), the dynamics beyond the Born-Oppenheimer approximation for both inelastic and reactive processes, the control of the dynamics using external electric, magnetic or optical fields. Both time-independent and time-dependent pictures will be described.

The validation of the approaches will be achieved through the close comparison of the purely ab initio data and quantum dynamical results to the state-of-the-art experimental determinations. Applications will cover a broad range of processes like reactive and inelastic collisions, resonances, photo-association, photo-dissociation, radiative association, photo-fragmentation, charge transfer complexes, long range interactions, super-excited electronic states.

This tutorial is proposed in the framework of the GDR 3575 du CNRS THEMS (http://www.gdr-thems.cnrs.fr/), and is supported also by LABEX PALM (http://www.labex-palm.fr).