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Multiple time scale integration: Factorization schemes

In our discussion of special factorization schemes of the classical propagator for multiple time scale integration, we will consider a simple example of a single particle moving in one dimension with an equation of motion of the form

eqnarray123

in which the force contains a rapidly and slowly varying contributions, tex2html_wrap_inline361 and tex2html_wrap_inline363 , respectively. In order to construct an integrator that exploits the separation of time scales, we introduce a reference system given by the equations of motion:

eqnarray128

The Liouville operator for this reference system is

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Applying the Trotter theorem as in the last lecture, we can devise an approximation propagation scheme for this reference system over a time step, tex2html_wrap_inline365 :

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which will simply produce a velocity Verlet type evolution for a time step tex2html_wrap_inline365 .

The total Liouville operator for the system is

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where

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Note that the total propagator for a time step tex2html_wrap_inline369 can be factorized according to the breakup into a reference system and a correction tex2html_wrap_inline371 :

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which is accurate to order tex2html_wrap_inline373 . Now, the middle propagator can be handled by factorizing it as we did above and by introducing a relationship between tex2html_wrap_inline369 and tex2html_wrap_inline365 , namely that tex2html_wrap_inline379 , where n is an integer. In this case, we may write

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Substituting this into the factorization for the full propagator, we have

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This constitutes a two time-step propgator, which uses a small time step tex2html_wrap_inline365 to integrate the fast force and a large time step tex2html_wrap_inline369 to integrate the slow force. Clearly, the slow forces are updated n time less often than the fast forces.

It is not necessary to derive a closed-form expression for the action of this propagator on the phase space vector, as we can use the direct translation technique of the last lecture. Translating each operator into an update step in pseudocode, we would write:

eqnarray182

where dt = Dt/n. Such a propagator is called a ``reference system propagator algorithm'' or RESPA. It is easy to verify that it is both time-reversible and symplectic.


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Mark Tuckerman
Sun Oct 20 18:38:50 EDT 2002