An adiabatic linearized path integral approach for quantum time-correlation functions II: a cumulant expansion method for improving convergence.
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.
Causo
Maria Serena
MS
Dipartimento di Fisica, Università La Sapienza, Piazzale Aldo Moro 2, 00185 Roma, Italy.
Ciccotti
Giovanni
G
Bonella
Sara
S
Vuilleumier
Rodolphe
R