Iterative Monte Carlo (IMC) is a recently developed, fully quantum mechanical, methodology that can efficiently calculate the dynamic properties of multidimensional systems.  It is a hybrid method that combines basis set techniques with Metropolis Monte Carlo to maximize accuracy and minimize cost.  This work expands on the IMC methodology by expressing it in a discrete direct product (DDP) space.  In this space, the effective short (complex) time propagator used by IMC is highly structured and sparse.  A powerful algorithm capable of exploiting both of these features has been developed.  With this algorithm, the cost of the propagation scales nearly linearly with the number of IMC points.  By performing IMC calculations on a DDP grid, accurate dynamical properties can be obtained over long times with a minimum amount of work.  This DDP-IMC methodology is applied to the water dimer.

Efficient quantum dynamics: Iterative Monte Carlo on a direct product space with fast time propagation

246th National Meeting (2013)

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