Quasi-classical description of molecular dynamics based on Egorov's theorem

Abstract

Egorov's theorem on the classical propagation of quantum observables is related to prominent quasi-classical descriptions of quantum molecuar dynamics as the linearized semiclassical initial value representation (LSC-IVR), the Wigner phase space method or the statistical quasiclassical method. The error estimates show that different accuracies are achievable for the computation of expectation values and position densities. Numerical experiments for a Morse model of diatomic iodine and confined Henon-Heiles systems in various dimensions illustrate the theoretical results.