REMINDER: The deadline for applying for attendance of the workshop
below by sending in an abstract is June 5.
Workshop "High dimensional quantum dynamics: challenges and opportunities."
We (Hans-Dieter Meyer, University of Heidelberg, Germany and
Geert-Jan Kroes, Leiden University, The Netherlands) invite you to
apply for attendance of the workshop "High dimensional quantum
dynamics: challenges and opportunities.". The workshop will run from
September 28 (start at noon) through October 1 (end at 1 pm), in 2005.
Topic.
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.
Organisers.
Geert-Jan Kroes, Leids Instituut voor Chemisch onderzoek, Universiteit Leiden.
Hans-Dieter Meyer, Theoretische Chemie, Universität Heidelberg.
Scientific programme.
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 programme will be organised in six scientific
sessions, with much room for discussion. Confirmed key-note 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.
Submission of abstracts for contributed talks.
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.
Venue.
The workshop will be held at the Lorentz-Center of Leiden University
at Leiden, The Netherlands. The Lorentz Center is an international
visitor's center, at Leiden University, where workshops are held in
the fields of physics, mathematics, astronomy and computer science.
The aim of the workshops is to bring together researchers in an
atmosphere that fosters discussions and interactions. The number of
talks in workshops is always taken such that ample time is available
for informal discussions or for working together. All participants
will have a desk and a computer account at one of the 20 offices of
the Lorentz Center.
All offices are equipped with a whiteboard, desks and a PC, which
runs Linux as well as windows and which has access to the Internet.
In addition, each room has a hookup for connecting a laptop to the
Internet. The Center has several lecture rooms, a meeting room and an
informal 'common room' for coffee, tea, discussions, chatting or
reading a newspaper.
Science libraries, cafeteria, xeroxing and other such services are
nearby, as the center is fully integrated with the buildings of
Leiden University. For more information please visit the web-site:
www.lc.leidenuniv.nl
Other information.
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.
--
G.J.Kroes ([log in to unmask])
LIC
Gorlaeus Laboratoria
Universiteit Leiden
Postbus 9502
2300 RA Leiden
The Netherlands
Tel: +31 71 527 4396
Fax (new!): +31 71 527 4397
Web: http://rulgla.leidenuniv.nl
To join or leave the molecular-dynamics-news email list, go to:
http://www.jiscmail.ac.uk/lists/molecular-dynamics-news.html
|
