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.

An adiabatic linearized path integral approach for quantum time-correlation functions II: A cumulant expansion method for improving convergence / Causo, Ms; Ciccotti, Giovanni; Bonella, Sara; Vuilleumier, R.. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - STAMPA. - 110:(2006), pp. 16026-16034. [10.1021/jp061725d]

An adiabatic linearized path integral approach for quantum time-correlation functions II: A cumulant expansion method for improving convergence

CICCOTTI, Giovanni;BONELLA, SARA;
2006

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.
2006
01 Pubblicazione su rivista::01a Articolo in rivista
An adiabatic linearized path integral approach for quantum time-correlation functions II: A cumulant expansion method for improving convergence / Causo, Ms; Ciccotti, Giovanni; Bonella, Sara; Vuilleumier, R.. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - STAMPA. - 110:(2006), pp. 16026-16034. [10.1021/jp061725d]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/32622
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