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Gaussian-based techniques for quantum propagation from the time-dependent variational principle: Formulation in terms of trajectories of coupled classical and quantum variables

Shalashilin, D.V. and Burghardt, I. (2008) Gaussian-based techniques for quantum propagation from the time-dependent variational principle: Formulation in terms of trajectories of coupled classical and quantum variables. Journal of Chemical Physics, 129 (8). 084104.

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Abstract

In this article, two coherent-state based methods of quantum propagation, namely, coupled coherent states (CCS) and Gaussian-based multiconfiguration time-dependent Hartree (G-MCTDH), are put on the same formal footing, using a derivation from a variational principle in Lagrangian form. By this approach, oscillations of the classical-like Gaussian parameters and oscillations of the quantum amplitudes are formally treated in an identical fashion. We also suggest a new approach denoted here as coupled coherent states trajectories (CCST), which completes the family of Gaussian-based methods. Using the same formalism for all related techniques allows their systematization and a straightforward comparison of their mathematical structure and cost.

Item Type: Article
Academic Units: The University of Leeds > Faculty of Maths and Physical Sciences (Leeds) > School of Chemistry (Leeds)
Depositing User: Sherpa Assistant
Date Deposited: 03 Oct 2008 15:38
Last Modified: 08 Feb 2013 17:05
Published Version: http://dx.doi.org/10.1063/1.2969101
Status: Published
Publisher: American Institute of Physics
Identification Number: 10.1063/1.2969101
URI: http://eprints.whiterose.ac.uk/id/eprint/4731

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