title: A fast method for solving both the time-dependent Schrödinger equation in angular coordinates and its associated "m-mixing" problem.
abstract: An efficient split-operator technique for solving the time-dependent Schrödinger equation in an angular coordinate system is presented, where a fast spherical harmonics transform accelerates the conversions between angle and angular momentum representations. Unlike previous techniques, this method features facile inclusion of azimuthal asymmetries (solving the "m-mixing" problem), adaptive time stepping, and favorable scaling, while simultaneously avoiding the need for both kinetic and potential energy matrix elements. Several examples are presented.
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, Illinois 60208-3113, USA. mgreuter@u.northwestern.edu
authors.forename: Matthew G
authors.initials: MG
authors.lastname: Reuter
authors.forename: Mark A
authors.initials: MA
authors.lastname: Ratner
authors.forename: Tamar
authors.initials: T
authors.lastname: Seideman