What is the maximal size of problems that can be simulated with WavePacket?
WavePacket can handle an arbitrary number of spatial dimensions as well as an arbitrary number of coupled Schrödinger equations. However, in practice, CPU and especially memory requirements impose an upper limit to the size of the problems that can be treated with WavePacket. The following guidelines give you an idea of what can be achieved using a state-of-the-art PC (equipped with 4 GB of memory) • For dynamical simulations using qm_propa.m, the maximum number of grid points in a simulation should typically be 224 ≈ 1.677 x 107. Hence, three-dimensional simulations on a grid of 2563 or four-dimensional simulations on a grid of 644 points should roughly give the upper limit. • For static simulations using qm_bound.m, the use of large matrices for the Fourier grid Hamiltonian (FGH) algorithm reduces the maximal grid sizes roughly to the square root of the above numbers, i.e., to a total of 113 grid points. However, by virtue of Matlab’s builtin routines for sparse matrices, grid sizes
