Multiple time scale integration with analytically solvable reference system next up previous
Next: About this document Up: No Title Previous: Multiple time scale integration:

Multiple time scale integration with analytically solvable reference system

In some instances, the reference system can be chosen in such a way that it is an analytically solvable problem. This is particularly true, for example, in path integral molecular dynamics, a technique for studying quantum mechanical systems at finite temperature.

As a paradigm for this case, we shall consider a particular realization of tex2html_wrap_inline361 in the problem considered in the last section. Consider the problem described by the dynamics

eqnarray195

in which tex2html_wrap_inline361 is replaced by a harmonic force tex2html_wrap_inline395 . Here, the reference system Liouville operator will be

displaymath200

which is just the Liouville operator for a harmonic oscillator, a problem for which we know the analytical solution. Thus, the action of the reference system propagator tex2html_wrap_inline397 on the phase space vector (x,p) is

displaymath207

The correction Liouville operator will still be given by

displaymath151

Now, if the same factorization is made, i.e.

displaymath215

the action of the operator can be evaluated in closed form. Note that

displaymath223

Thus, acting in (x,p) gives

eqnarray227

which can be simplified to read

eqnarray250

It is straightforward to see that the integrator is both symplectic and reversible.

Up: Top


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