title: An adiabatic linearized path integral approach for quantum time-correlation functions II: a cumulant expansion method for improving convergence.
abstract: Linearized mixed quantum-classical simulations are a promising approach for calculating time-correlation functions. At the moment, however, they suffer from some numerical problems that may compromise their efficiency and reliability in applications to realistic condensed-phase systems. In this paper, we present a method that improves upon the convergence properties of the standard algorithm for linearized calculations by implementing a cumulant expansion of the relevant averages. The effectiveness of the new approach is tested by applying it to the challenging computation of the diffusion of an excess electron in a metal-molten salt solution.
authors.affiliation: Dipartimento di Fisica, Università La Sapienza, Piazzale Aldo Moro 2, 00185 Roma, Italy.
authors.forename: Maria Serena
authors.initials: MS
authors.lastname: Causo
authors.forename: Giovanni
authors.initials: G
authors.lastname: Ciccotti
authors.forename: Sara
authors.initials: S
authors.lastname: Bonella
authors.forename: Rodolphe
authors.initials: R
authors.lastname: Vuilleumier