Semiclassical approximation with zero velocity trajectories

We present a new semiclassical method that yields an approximation to the quantum mechanical wavefunction at a fixed, predetermined position. In the approach, a hierarchy of ODEs are solved along a trajectory with zero velocity. The new approximation is local, both literally and from a quantum mechanical point of view, in the sense that neighboring trajectories do not communicate with each other. The approach is readily extended to imaginary time propagation and is particularly useful for the calculation of quantities where only local information is required. We present two applications: the calculation of tunneling probabilities and the calculation of low energy eigenvalues. In both applications we obtain excellent agrement with the exact quantum mechanics, with a single trajectory propagation.Comment: 16 pages, 7 figure

Commuting extensions and cubature formulae

Abstract Based on a novel point of view on 1-dimensional Gaussian quadrature, we present a new approach to d-dimensional cubature formulae. It is well known that the nodes of 1-dimensional Gaussian quadrature can be computed as eigenvalues of the so-called Jacobi matrix. The d-dimensional analog is that cubature nodes can be obtained from the eigenvalues of certain mutually commuting matrices. These are obtained by extending (adding rows and columns to) certain noncommuting matrices A1,...,Ad, related to the coordinate operators x1,...,xd, in R d. We prove a correspondence between cubature formulae and “commuting extensions ” of A1,...,Ad, satisfying a compatibility condition which, in appropriate coordinates, constrains certain blocks in the extended matrices to be zero. Thus, the problem of finding cubature formulae can be transformed to the problem of computing (and then simultaneously diagonalizing) commuting extensions. We give a general discussion of existence and of the expected size of commuting extensions and briefly describe our attempts at computing them

RCMS: Right Correction Magnus Series approach for oscillatory ODEs

We consider RCMS, a method for integrating differential equations of the form y ′ =[�A + A1(t)]y with highly oscillatory solution. It is shown analytically and numerically that RCMS can accurately integrate problems using stepsizes determined only by the characteristic scales of A1(t), typically much larger than the solution “wavelength”. In fact, for a given t grid the error decays with, or is independent of, increasing solution oscillation. RCMS consists of two basic steps, a transformation which we call the right correction and solution of the right correction equation using a Magnus series. With suitable methods of approximating the highly oscillatory integrals appearing therein, RCMS has high order of accuracy with little computational work. Moreover, RCMS respects evolution on a Lie group. We illustrate with application to the 1D Schrödinger equation and to Frenet–Serret equations. The concept of right correction integral series schemes is suggested and right correction Neumann schemes are discussed. Asymptotic analysis for a large class of ODEs is included which gives certain numerical integrators converging to exact asymptotic behaviour. © 2005 Elsevier B.V. All rights reserved