Mathematical Issues in Molecular Dynamics (05w5052)

Arriving in Banff, Alberta Saturday, June 4 and departing Thursday June 9, 2005


(Purdue University)

(Simon Fraser University)


This workshop will bring together molecular dynamics (MD) specialists,
numerical analysts and other applied mathematicians
to study the mathematical problems in molecular dynamics.
We hope that with this interaction
progress will be made on outstanding theoretical problems,
new problems in MD will be brought the attention of mathematicians
and insight will be gained into how to better design algorithms for MD.
The workshop will focus on several topics.

Why Does MD work?

Molecular Dynamics is an extremely important area in Physics, Chemistry, and
Biochemistry, as a glance recent publications in these fields will show.
Despite MD being around for a few decades, there is almost no
mathematically rigorous justification of the practice. However, we believe
that many of the pieces are ready to be put into place.

Computational Artifacts

Very few researchers are considering these effects. Their investigation is
long overdue. The time now is particularly ripe for an assessment of the
relative merits of Langevin and Nose thermostats. These two techniques
for constant temperature simulation are used by two separate groups, often
to accomplish the same things.

Convergence of MD/MC

In Summer of 2003, a highly successful workshop on Markov Chains was held
in Durham, England. One particular focus of the workshop was on understanding
Monte Carlo simulation. Our workshop will continue with the momentum
generated in Durham and focus more directly on the problem of Monte Carlo
methods for molecular simulation. Furthermore, we will extend the scope
by considering the analogous issues for MD, as well as considering Hybrid
Monte Carlo, which is an especially hot topic at present.

Multiscale Simulation

Multiscale simulation is widely agreed to be the future
of material simulation. (SIAM has recently launched a new journal devoted
to it.) There is an urgent need for a clear statement of the problems
in this area, so that the many new techniques for multiscale simulation
can be understood and assessed.