We show that quantum time correlation functions including electronically nonadiabatic effects can be computed by using an approach in which their path integral expression is linearized in the difference between forward and backward nuclear paths while the electronic component of the amplitude, represented in the mapping formulation, can be computed exactly, leading to classical-like equations of motion for all degrees of freedom. The efficiency of this approach is demonstrated in some simple model applications.

Linearized path integral approach for calculating nonadiabatic time correlation functions / Bonella, Sara; D., Montemayor; D. F., Coker. - In: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. - ISSN 0027-8424. - 102:19(2005), pp. 6715-6719. [10.1073/pnas.0408326102]

Linearized path integral approach for calculating nonadiabatic time correlation functions

BONELLA, SARA;
2005

Abstract

We show that quantum time correlation functions including electronically nonadiabatic effects can be computed by using an approach in which their path integral expression is linearized in the difference between forward and backward nuclear paths while the electronic component of the amplitude, represented in the mapping formulation, can be computed exactly, leading to classical-like equations of motion for all degrees of freedom. The efficiency of this approach is demonstrated in some simple model applications.
2005
01 Pubblicazione su rivista::01a Articolo in rivista
Linearized path integral approach for calculating nonadiabatic time correlation functions / Bonella, Sara; D., Montemayor; D. F., Coker. - In: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. - ISSN 0027-8424. - 102:19(2005), pp. 6715-6719. [10.1073/pnas.0408326102]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/469135
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