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.
Full text available as:![[img]](http://eprints.whiterose.ac.uk/style/images/fileicons/text.png)
|
Text
shalashilindv1.pdf Available under License : See the attached licence file. Download (281Kb) |
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 |
Actions (login required)
 |
View Item |
