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 Debojyoti Ghosh: ghosh at mcs dot anl dot gov.