Path integral approach to the Wigner representation of canonical density operators for discrete systems coupled to harmonic baths

TL;DR

This paper introduces a semi-analytical path integral method to accurately compute the Wigner transform of the canonical density operator for discrete systems coupled to harmonic baths, enabling systematic convergence and improved dynamical simulations.

Contribution

It presents a novel, exact, and controllable approach to derive the Wigner transform for such systems, facilitating better thermodynamic and dynamical calculations.

Findings

Exact and controllable Wigner transform derivation

Systematic convergence of static properties

Enhanced Ehrenfest dynamics for spin-boson models

Abstract

We derive a semi-analytical form for the Wigner transform for the canonical density operator of a discrete system coupled to a harmonic bath based on the path integral expansion of the Boltzmann factor. The introduction of this simple and controllable approach allows for the exact rendering of the canonical distribution and permits systematic convergence of static properties with respect to the number of path integral steps. In additions, the expressions derived here provide an exact and facile interface with quasi- and semi-classical dynamical methods, which enables the direct calculation of equilibrium time correlation functions within a wide array of approaches. We demonstrate that the present method represents a practical path for the calculation of thermodynamic data for the spin-boson and related systems. We illustrate the power of the present approach by detailing the improvement of the quality of Ehrenfest theory for the correlation function $\mathcal{C}_{zz}(t) = \mathrm{Re}\langle \sigma_z(0)\sigma_z(t)\rangle$ for the spin-boson model with systematic convergence to the exact sampling function. Importantly, the numerically exact nature of the scheme presented here and its compatibility with semiclassical methods allows for the systematic testing of commonly used approximations for the Wigner-transformed canonical density.