title: Iterative linearized approach to nonadiabatic dynamics.
abstract: This paper presents a new approach to propagating the density matrix based on a time stepping procedure arising from a Trotter factorization and combining the forward and backward incremental propagators. The sums over intermediate states of the discrete quantum subsystem are implemented by a Monte Carlo surface hopping-like procedure, while the integrals over the continuous variables are performed using a linearization in the difference between the forward and backward paths of these variables leading to classical-like equations of motion with forces determined by the quantum subsystem states. The approach is tested on several models and numerical convergence is explored.
authors.affiliation: Department of Physics, Harvard University, 17 Oxford Street, Cambridge, Massachusetts 02138, USA.
authors.forename: E R
authors.initials: ER
authors.lastname: Dunkel
authors.forename: S
authors.initials: S
authors.lastname: Bonella
authors.forename: D F
authors.initials: DF
authors.lastname: Coker