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.
Available under licence : See the attached licence file.
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.
|Institution:||The University of Leeds|
|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|
|Publisher:||American Institute of Physics|