Saturday, September 23

Computational Chemistry on Teraflop Computers

10:30 AM-12:30 PM
New Hampshire 2

Massively parallel computers running at TeraFLOP speeds are allowing accurate simulations of much larger chemical systems and are making practical wholly new simulation methods such as first principles molecular dynamics. The efficient use of such computers requires increased collaboration between the physicists and chemists developing the methods and the mathematicians and computer scientists developing the underlying algorithms. New numerical algorithms are needed that will scale on the growing number of processors required to achieve post-TeraFLOP speeds. Additionally, the simulation of larger chemical systems is creating new bottlenecks, such as global optimization, that require fundamental new developments in mathematical algorithms.

Organizers: Francois Gygi and Michael Colvin
Lawrence Livermore National Laboratory, USA
10:30-10:55 Scattering in a Quantum System of Three Charged Particles
Tom Rescigno, Lawrence Livermore National Laboratory, USA
11:00-11:25 Quantum Monte Carlo Methods for Electronic Structure Calculations
Lubos Mitas, NCSA, University of Illinois-Urbana, USA
11:30-11:55 A Novel Pseudospectral Fourier Method for Computing Solvation Energies of Molecular Systems
Curtis L. Janssen, Sandia National Laboratories, Livermore, USA
12:00-12:25 Ab initio Molecular Dynamics on Terascale Computers
Francois Gygi, Organizer

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