Title: Geometric Integrators for Classical Molecular Dynamics: Theory and Application

Speaker: Dr. Stephen Bond, University of Illinois/Urbana-Champaign  

Date/Time: Tuesday, September 1, 2009 at 10:00 – 11:00 am         

Location: CSRI Building, Room 90 (Sandia NM)

Brief Abstract: Trajectories generated by classical molecular dynamics (MD) are best interpreted in a statistical sense due to the weak definition of initial conditions and chaotic nature of the underlying equations of motion. For this reason, accuracy and efficiency of a time integration scheme should be measured with respect to statistical averages, rather than deviations from an "exact trajectory".  A practical MD time integrator must be both stable and statistically accurate, allowing for its use over long time intervals with large stepsizes.  In this talk, I will survey some results from backward error analysis for geometric integrators and show how (under certain assumptions) these results can be applied to understanding the statistical properties of integrators for MD.

CSRI POC: Richard Lehoucq, (505) 845-8929