Testing bath correlation functions for open quantum dynamics simulations

Abstract: Accurate simulations of thermalization in open quantum systems require a reliable representation of the bath correlation function (BCF). Numerical approaches, such as the hierarchical equations of motion and the pseudomode method, inherently approximate the BCF using a finite set of functions, which can impact simulation accuracy. In this work, we propose a practical and rigorous testing framework to assess the validity of approximate BCFs in open quantum dynamics simulations. Our approach employs a harmonic oscillator system, where the dynamics can be benchmarked against known exact solutions. To enable practical testing, we make two key methodological advancements. First, we develop numerical techniques to evaluate these exact solutions efficiently across a wide range of BCFs for broad applicability. Second, we introduce a moment-based state representation that significantly simplifies computations by exploiting the Gaussian nature of the system. Application to a two-spin system demonstrates that our testing procedure yields reliable error estimates for thermalization simulations. Using this methodology, we assess the performance of recently proposed BCF construction methods, highlighting both their strengths and a notable challenge posed by sub-Ohmic spectral densities at finite temperatures.