We recently introduced an iterative method to compute quantum time correlation functions [Bonella et al., J. Chem. Phys 133 (16), 164105 (2010)]. There, the thermal part of the correlation function is treated exactly and, similar to the linearization techniques, at zero order of iteration only classical dynamics is required. In this work, we propose a new scheme for the zero-order iteration of the method which significantly improves the efficiency of the calculations for high dimensional model systems.

Linearized symmetrized quantum time correlation functions calculation via phase pre-averaging / M., Monteferrante; Bonella, Sara; Ciccotti, Giovanni. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - 109:23-24(2011), pp. 3015-3027. [10.1080/00268976.2011.619506]

Linearized symmetrized quantum time correlation functions calculation via phase pre-averaging

BONELLA, SARA;CICCOTTI, Giovanni
2011

Abstract

We recently introduced an iterative method to compute quantum time correlation functions [Bonella et al., J. Chem. Phys 133 (16), 164105 (2010)]. There, the thermal part of the correlation function is treated exactly and, similar to the linearization techniques, at zero order of iteration only classical dynamics is required. In this work, we propose a new scheme for the zero-order iteration of the method which significantly improves the efficiency of the calculations for high dimensional model systems.
2011
approximate quantum time correlation functions; linearized methods; monte carlo algorithm; semiclassical dynamics
01 Pubblicazione su rivista::01a Articolo in rivista
Linearized symmetrized quantum time correlation functions calculation via phase pre-averaging / M., Monteferrante; Bonella, Sara; Ciccotti, Giovanni. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - 109:23-24(2011), pp. 3015-3027. [10.1080/00268976.2011.619506]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/469128
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