Seminar Details:

**LANS Informal Seminar***"Geometric Integrators for Classical Molecular Dynamics: Theory and Application"*

DATE: September 16, 2009

TIME: 15:00:00 - 16:00:00

SPEAKER: Stephen Bond, *Assistant Professor. Department of Computer Science, UIUC*

LOCATION: Building 203 Auditorium, Argonne National Laboratory

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**Description:**

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.

Please send questions or suggestions to Charlotte Haley: haley at anl dot gov.