Approximation of semiclassical expectation values by symplectic Gaussian wave packet dynamics

Abstract

This paper concerns an approximation of the expectation values of the position and momentum of the solution to the semiclassical Schrödinger equation with a Gaussian as the initial condition. Of particular interest is the approximation obtained by our symplectic/Hamiltonian formulation of the Gaussian wave packet dynamics that introduces a correction term to the conventional formulation using the classical Hamiltonian system by Hagedorn and others. The main result is a proof that our formulation gives a higher-order approximation than the classical formulation does to the expectation value dynamics under certain conditions on the potential function. Specifically, as the semiclassical parameter \(\varepsilon \) approaches 0, our dynamics gives an \(O(\varepsilon ^{3/2})\) approximation of the expectation value dynamics, whereas the classical one gives an \(O(\varepsilon )\) approximation.