Eilat Workshops on Multiscale Computations
April 5-11, 2000, Eilat, Israel


I. NATO Advanced Research Workshop on Multiscale
Computation in Chemistry and Biology
April 5-7


II. Israel Science Foundation Workshop on Multiscale
Computational Methods in Chemistry
April 9-11


Scientific Committee:


Workshop Sponsors:



Scientific Background


In several principal branches of computational chemistry, the cost of calculations rises very steeply with the problem size, limiting simulations to relatively small molecular systems.

The steep rise in costs stems from a combination of several basic scaling difficulties, such as: huge gaps between the scales at which the physical laws are given and the scales of phenomena one wishes to calculate; multitudes of long-range (electrostatic) interactions; multitudes of long-range (non-local) eigenfunctions; the very slow large-scale convergence of local iterative procedures (in energy minimization processes or in solving steady-state or time-implicit equations), and the similar slow sampling of large-scale features occuring in Monte-Carlo simulations; the hierarchy of energy attraction basins, trapping simulations and minimization processes at all scales; the need to update a global determinant upon each local change of its terms; and the multi-resolution oscillations of real-time path integrals. In each real-life problem, several of these difficulties come together, multiplying each other.

Through the study of various model problems, it has been shown that each of these (and some other) scaling difficulties can, in a sense, be removed, or drastically reduced, by organizing algorithms in multiscale (or "multiresolution" or "multilevel" or "multigrid") fashions.

The typical multiscale algorithm iteratively construct a sequence of system descriptions at a sequence of representative scales, combining local processing at each scale with various inter-scale interactions. For example, the evolving solution (or the Monte Carlo simulations) at each scale is typically used to construct the equations (or the Hamiltonian) on coarser scales and to accelerate the solution (or the sampling) on finer scales. In this way large-scale changes are effectively performed on coarse grids, based on information previously gathered from finer grids. As a result of such multilevel interactions, the fine scales of the problem can be employed very sparingly, their equations typically being applied just a couple of times, and often only at special and/or representative small regions. Also, the multiscale interactions tend to bring out the large-scale dynamics, or the macroscopic equations, of the physical system, which is often the very objective of the entire calculation. The multiscale methodology has emerged from, and combines the ideas of, two different techniques developed in two different sciences: The renormalization procedure in statistical physics and the multigrid solvers of partial differential equations in applied mathematics. (See examples in the survey paper.)


Objectives

The purpose of the workshop is to make computational physicists and chemists more aware of the developed multiscale approaches and their future potential. Conversely, the purpose will also be to bring experts in multiscale computations into better acquaintance with the variety of scaling difficulties in various branches of computational chemistry. Hopefully, strong interactions will emerge, leading to future collaborations.

Thus, the workshop program will consist of tutorials and review lectures by leading experts in multiscale methods and in major areas of computational chemistry, including in particular the following:

  1. Molecular mechanics, including energy minimization and Monte-Carlo simulations of macromolecules, condensed matter and fluids.
  2. Ab-initio quantum chemistry, emphasizing density functional approaches.
  3. Monte-Carlo simulations of path integrals, including real-time paths with fermions.
  4. Multigrid and multiscale methods, particularly in the above three areas.

The meeting is interdisciplinary, so efforts will be made to have the review lectures understandable to non-specialists. The emphasis will be on computational methods, not results.


Double Workshop Organization

The Eilat meeting will have two parts, with social activity in between:

The first part (April 5-7) will be a NATO Workshop, possibly sponsored by NATO. It will consist mainly of review lectures and presentations by leading scientists. To make that NATO Workshop highly interactive, the number of observers (not in the list of invited speakers) will have to be somewhat limited. (All the invited experts will also participate in the second part (the ISF Workshop), and appear in the participant list below.)

On Saturday, April 8, the activity will include an extended organized excursion (for those interested), as well as informal self-organized discussions and meetings.

The second part (April 9-11) is sponsored by the Israel Science Foundation (ISF). It will include several extended tutorials, focussed discussions of interest groups, posters, etc. More detailed information will be posted at this site later. Registration will be open for both parts (see the registration forms below). However, the limited number of slots for the NATO Workshop (April 5-7) may necessitate a selection by a panel appointed by the Scientific Committee.


Organization Style

A novel style of open organization, which was first tried and proved successful in the previous Multiscale meetings (Eilat, 1995 and 1997), will be partly adopted for the ISF workshop as well. Namely, many of the lectures or discussions at the workshop will be self-organized. Any workshop participant can at any time organize any meeting (a lecture and/or a discussion) on any well defined topic, by writing its details in the special calendar on the workshop bulletin board, adding if desired a separate announcement page with further explanations. The meetings may well overlap each other in time, and may be scheduled for any hour, day or night.

A substantial part of the lectures will of course be pre-organized, especially in the first part (April 5-7). Those will often be review lectures. The lecturers in this case will be required to make their presentation understandable to the general interdisciplinary audience of the workshop. Some pre-organized lectures may be continued by self-organized lectures, giving further/deeper details/discussions of the same topic, possibly to a more specialized audience; or discussions may be self-organized as a rebuttal to a previous piece of lecture; etc.

Also, there will be a couple of abstract sessions (not in parallel to any lecture). In each of them, anyone interested in organizing a lecture will have 3-5 minutes to present it and advertise it and check, if he wants, the level or direction of the audience interest (e.g., by a show of hands).

It is expected that this free organization will contribute, as in the previous meetings, to an informal and open atmosphere, encouraging re-evaluation of basic assumptions.


Written Abstracts

Lecturers are encouraged to prepare written abstracts prior to their presentation, whenever possible, so as to guide participants. In any case, it is requested that written abstracts will be handed in, even shortly after the conference, so that all abstracts can be collected into one volume and sent to all the registered participants. Each pre-organized lecture should have an extended abstract of up to two pages, including pointers to major references.


Tutorials

Several tutorials may be delivered, depending on the interest of participants. The following possible titles were so far suggested.

  1. Elementary multigrid methods for partial differential equations (PDEs)
  2. Advanced multigrid for PDEs
  3. Elementary acquaintance with the renormalization group method
  4. Survey of the renormalization group method
  5. Renormalization multigrid (RMG) methods in statistical physics
  6. Multiscale simulation for polymeric materials
  7. Models of protein folding
  8. Density functional theory
  9. Quantum Monte Carlo
  10. Ab-initio quantum chemistry
  11. Fast calculation of Coulomb interactions
  12. Simulation of interfaces between coexisting phases: multiscale aspects

In the registration form one can specify which tutorial(s) (s)he would wish to take. Additional titles may be suggested by writing to the Workshop Secretary; after screening, they will be added to the above list and appear in revised versions of this site.


Mailing List

To be on the mailing list for further announcements, please email the Workshop Secretary. You may also use fax and telephone numbers as below.


General Information

General information on the Eilat workshops may be accessed here. Some information on this site may be updated periodically.


Location

The workshop will take place in Eilat, Israel's southern port city on the Red Sea. For useful information about Eilat, please check out the URL sites:


Current List of Participants

A current list of participants may be found here. The list is continuously updated.


Registration and other forms

  1. conference registration form.
  2. hotel accommodation form.
  3. workshop transportation form.


Conference Administration:


The Conference in Pictures



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