Abstract

The talk reviews Gaussian wave packets that evolve according to the Dirac-Frenkel time-dependent variational principle for the semi-classically scaled Schr\”odinger equation. Old and new results on the approximation to the wave function are given, in particular an $L^2$ error bound that goes back to Hagedorn (1980) in a non-variational setting, and a new error bound for averages of observables with a Weyl symbol, which shows the double approximation order in the semi-classical scaling parameter in comparison with the norm estimate.

The variational equations of motion in Hagedorn's parametrization of the Gaussian are presented. They show a perfect quantum-classical correspondence and allow us to read off directly that the Ehrenfest time is determined by the Lyapunov exponent of the classical equations of motion.

A variational splitting integrator is formulated and its remarkable conservation and approximation properties are discussed. A new result shows that the integrator approximates averages of observables with the full order in the time stepsize, with an error constant that is uniform in the semiclassical parameter.

The material presented here for variational Gaussians is part of an Acta Numerica review article on computational methods for quantum dynamics in the semi-classical regime, which is currently in preparation in joint work with Caroline Lasser.