Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published October 15, 2012 | public
Journal Article

Representation of the Boltzmann operator via the chain of imaginary time coherent states and its application to calculation of real time correlation functions

Abstract

Coherent states in imaginary time are used to represent the Boltzmann operator in terms of a classical chain of N coupled beads. The resulting representation is similar to the path integral molecular dynamics (PIMD) approach, except for additional nearest-neighbor coupling terms in the effective Hamiltonian. Each time step of the molecular dynamics evolution of the effective classical system provides appropriately thermalized Gaussians that can be used as distribution functions to sample initial conditions for real-time semiclassical initial value representation (IVR) methods. The approach is illustrated with numerical calculations of thermal expectation values and canonical time correlation functions for several one-dimensional quantum systems.

Additional Information

© 2012 Elsevier B.V. Received 23 July 2012. In final form 7 September 2012. Available online 18 September 2012. The author would like to acknowledge the anonymous reviewer for pointing out the correct limit of the imaginary time Herman–Kluk factor.

Additional details

Created:
August 22, 2023
Modified:
October 20, 2023