High dimensional quantum dynamics: challenges and opportunities

In the field of Chemical Physics, important aims of the sub-discipline of theoretical quantum dynamics are to predict the outcome of chemical reactions and rovibrational molecular spectra from first principles. Especially when hydrogen atoms are involved, the use of quantum mechanics is imperative. Whereas chemical reactions and vibrational spectra of small systems (up to 4 atoms for reactions, and up to about 6 atoms for vibrational spectra of anharmonic systems) can be described with methods that are to some extent standard, it is much harder to obtain accurate predictions for medium-sized and large systems. A method that shows much promise for these systems is the multi-configuration time-dependent Hartree (MCTDH) method. This method has already been applied successfully to systems relevant to atmospheric chemistry, interstellar chemistry, and heterogeneous catalysis.

At this moment, a number of new developments are taking place that have potentially far reaching implications for the MCTDH method and other high dimensional quantum dynamics methods. New potential surface fitting methods that are based on Shepard interpolation are emerging, which allow global potential energy surfaces (PESs) to be developed for medium-sized systems. However, these PESs are not of the form that is ideal for their use in MCTDH. Another method for PES fitting is the cluster expansion method. This method has the advantage that its form allows very efficient numerical evaluation in the MCTDH method. Concurrent with the developments in potential fitting, important methodological improvements to MCTDH itself are being proposed, such as "cascading" (in which the single particle functions in which the MCTDH wave function is expressed are again written as wave functions of the MCTDH-form), and the combination of the Correlation Discrete Variable (CDVR) method with mode-combination. Parallel computers are becoming more and more important but little thought has so far been given to how the MCTDH method might be parallelised successfully. Now is the time to bring together scientists who are working on these topics, also with scientists who are exploring the use of other high-dimensional quantum dynamics methods, to discuss challenging new applications and to identify new ways of improving and extending the quantum dynamical toolbox.

The workshop will run for 3 days, and is planned for Wednesday September 28 (start at noon) through Saturday October 1 (end at 1 pm), in 2005. The program will be organised in six scientific sessions, with much room for discussion. Confirmed keynote speakers (and the sessions in which they will speak) are:

G.A. Worth, University of Birmingham, Birmingham, UK

(New directions in MCTDH)

U. Manthe, University of Bielefeld, Bielefeld, Germany

(Applications to reaction dynamics)

P. Saalfrank, University of Potsdam, Potsdam, Germany

(System-bath methods and applications)

M.A. Collins, Australian National University, Canberra, Australia

(Potential surface fitting)

J.M. Bowman, Emory University, Atlanta, US

(Other high-dimensional quantum dynamics methods)

F. Gatti, Universite Montpellier II, Montpellier, France

(Applications to scattering dynamics and spectroscopy)

In addition to the key-note talks, there will be 7-8 invited and

10-11 contributed talks by senior and junior researchers.

Researchers who are interested in participating in the workshop are asked to submit a title and an abstract of their talk to Geert-Jan Kroes by email, as an attachment, using either MsWord or .pdf (the abstract should be 1 page A4 maximum). From the abstracts, 10-11 contributed talks by senior and junior researchers will be selected, by the organisers. The abstract should be received by Sunday June 5.

Application and registration procedure (deadline for application June 5)

The amount of participants to the workshop will be limited to about 30 to allow the intense discussions which will make the workshop fruitful and to take maximum advantage of the possibilities offered by the venue (see below). Researchers interested in attending the meeting are asked to apply to the meeting by sending in a title and abstract for a contributed talk by Sunday June 5. Selection for attendance of the meeting will be performed by the organisers on the basis of the abstracts sent in, the expected contribution of participants to the workshop, and the date the abstract (application) was sent in (the earlier, the better). The selected participants will be asked to register for the workshop through an email that will be sent in the period June 8 - June 10.

Registration and conference dinner will be free of charge for the selected participants, as will be coffee, tea, and drinks at the conference center. We are trying to raise money to also cover (part of) the hotel costs and costs of meals of the participants, but no guarantees whatsoever can be made at this point.