Quantum Dynamics With Classical and Quantum Trajectories
Liu, Jian
This item is only available for download by members of the University of Illinois community. Students, faculty, and staff at the U of I may log in with your NetID and password to view the item. If you are trying to access an Illinois-restricted dissertation or thesis, you can request a copy through your library's Inter-Library Loan office or purchase a copy directly from ProQuest.
Permalink
https://hdl.handle.net/2142/84192
Description
Title
Quantum Dynamics With Classical and Quantum Trajectories
Author(s)
Liu, Jian
Issue Date
2005
Doctoral Committee Chair(s)
Makri, Nancy
Department of Study
Chemistry
Discipline
Chemistry
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Chemistry, Physical
Language
eng
Abstract
The forward-backward semiclassical dynamics (FBSD) approximation provides a rigorous and practically useful methodology for simulating the dynamics of condensed phase systems that exhibit quantum mechanical effects. It is shown that FBSD autocorrelation functions of momentum and position-dependent operators satisfy rigorously the time symmetry relation of the quantum mechanical expression. The detailed balance condition follows from this symmetry in the special case where the density is given by the Boltzmann operator. The characteristics of phase space distributions in FBSD calculations are investigated. By virtue of Liouville's theorem and energy conservation, the volume of the negative regions is rigorously conserved and the energy distribution is invariant during time evolution. Thus, while the phase space density is not invariant under FBSD, exhibiting a weak time dependence mostly in its wings, it retains its quantum mechanical characteristics and does not revert to a classical Boltzmann distribution at long times. Illustrative applications on liquid neon are presented.
Use this login method if you
don't
have an
@illinois.edu
email address.
(Oops, I do have one)
IDEALS migrated to a new platform on June 23, 2022. If you created
your account prior to this date, you will have to reset your password
using the forgot-password link below.
