Dynamical Equations and Numerical Integrators

Monday, July 23, 2007 - 2:00pm - 3:00pm
EE/CS 3-180
Benedict Leimkuhler (University of Edinburgh)
This lecture will introduce the basic types of dynamical models arising in molecular dynamics, and the formulation of structure-preserving numerical methods for integrating the equations of motion. Topics to be covered include: multiple time-scale modelling, the use of constraints, the computation of averages, the role of symplecticness and time-reversal symmetry, the properties of appropriate numerical methods, splitting methods, and SHAKE and RATTLE discretizations. The talk will conclude with a discussion of the use of backward error analysis to correct the numerical bias introduced in dynamical thermostatting methods.