Canonical transforms and the efficient integration of quantum mechanical wave equations

Abstract

The integration of time-dependent quantum mechanical wave equations is a fundamental problem in computational physics and computational chemistry. The wave-function's energy spectrum as well as its momentum spectrum impose fundamental limits on the performance of numerical algorithms for the solution of wave equations. We demonstrate how canonical transforms may be applied to negotiate these limitations and to increase the performance of numerical algorithms by up to several orders of magnitude. Our approach includes the so-called Kramers-Henneberger transform as a special case and puts forward modifications toward an improved numerical efficiency.