An arbitrary order diffusion algorithm for solving Schrödinger equations Original Research Article

We describe a simple and rapidly converging code for solving the local Schrödinger equation in one, two, and three dimensions that is particularly suited for parallel computing environments. Our algorithm uses high-order imaginary time propagators to project out the eigenfunctions. A recently developed multi-product, operator splitting method permits, in principle, convergence to any even order of the time step. We review briefly the theory behind the method and discuss strategies for assessing convergence and accuracy. A forward time step, single product fourth-order factorization of the imaginary time evolution operator can also be used.Our code requires one user defined function which specifies the local external potential. We describe the definition of this function as well as input and output functionalities and convergence criteria. Compared to our previously published code [Computer Physics Communications 178 (2008) 835], the new algorithms can converge at a rate that is only limited by machine precision.