The Linear Algebraic Method for Electron-Molecule Collisions

In order to find numerical solutions to many problems in physics, chemistry and engineering it is necessary to place the equations of motion (classical or quantal) of the variables of dynamical interest on a discrete mesh. The formulation of scattering theory in quantum mechanics is no exception and leads to partial differential or integral equations which may only be solved on digital computers. Typical approaches introduce a numerical grid or basis set expansion of the scattering wavefunction in order to reduce `the problem to the solution of a set of algebraic equations. Often it is more convenient to deal with the scattering matrix or phase amplitude rather than the wavefunction but the essential features of the numerics are unchanged. In this section we will formulate the Linear Algebraic Method (LAM) for electron-atom/molecule scattering for a simple, one-dimensional radial potential. This will illustrate the basic approach and enable the uninitiated reader to follow the subsequent discussion of the general, multi-channel, electron-molecule formulation without undue difficulty. We begin by writing the Schroedinger equation for the s-wave scattering of a structureless particle by a short-range, local potential

A new algorithm for computing the Geronimus transformations for large shifts

A monic Jacobi matrix is a tridiagonal matrix which contains the parameters of the three-term recurrence relation satisfied by the sequence of monic polynomials orthogonal with respect to a measure. The basic Geronimus transformation with shift ? transforms the monic Jacobi matrix associated with a measure d? into the monic Jacobi matrix associated with d?/(x????)?+?C?(x????), for some constant C. In this paper we examine the algorithms available to compute this transformation and we propose a more accurate algorithm, estimate its forward errors, and prove that it is forward stable. In particular, we show that for C?=?0 the problem is very ill-conditioned, and we present a new algorithm that uses extended precision