title: Formulation of quantized Hamiltonian dynamics in terms of natural variables.
abstract: We present a formulation of quantized Hamiltonian dynamics (QHD) using variables that arise naturally from the Heisenberg equation of motion. The QHD equations are obtained and solved either directly in terms of these generalized variables, or by employing a wavefunction ansatz. The approach avoids a Taylor expansion and other approximations to the potential, leading to more stable dynamics and a higher precision of the calculated quantities. The proposed formulation is also amenable to for analytic and numerical implementations, thus facilitating its use in molecular dynamics simulation.
authors.affiliation: Department of Chemistry, University of Rochester, Rochester, New York 14627, USA.
authors.forename: Alexey V
authors.initials: AV
authors.lastname: Akimov
authors.forename: Oleg V
authors.initials: OV
authors.lastname: Prezhdo
mesh_terms: D056004:Molecular Dynamics Simulation; D016011:Normal Distribution; D011789:Quantum Theory