A major challenge in open quantum dynamics is the inclusion of Matsubara-decay terms in the memory kernel, which arise from the quantum-Boltzmann delocalization of the bath modes. This delocalization can be quantified by the radius of gyration squared R2(ω) of the imaginary-time Feynman paths of the bath modes as a function of the frequency ω. In a hierarchical equations of motion (HEOM) calculation with a Debye-Drude spectral density, R2(ω) is the only quantity that is treated approximately (assuming convergence with respect to hierarchy depth). Here, we show that the well-known Ishizaki-Tanimura correction is equivalent to separating smooth from "Brownian" contributions to R2(ω) and that modifying the correction leads to a more efficient HEOM in the case of fast baths. We also develop a simple "A4" adaptation of the "AAA" (adaptive Antoulas-Anderson) algorithm in order to fit R2(ω) to a sum over poles, which results in an extremely efficient implementation of the standard HEOM method at low temperatures.A major challenge in open quantum dynamics is the inclusion of Matsubara-decay terms in the memory kernel, which arise from the quantum-Boltzmann delocalization of the bath modes. This delocalization can be quantified by the radius of gyration squared R2(ω) of the imaginary-time Feynman paths of the bath modes as a function of the frequency ω. In a hierarchical equations of motion (HEOM) calculation with a Debye-Drude spectral density, R2(ω) is the only quantity that is treated approximately (assuming convergence with respect to hierarchy depth). Here, we show that the well-known Ishizaki-Tanimura correction is equivalent to separating smooth from "Brownian" contributions to R2(ω) and that modifying the correction leads to a more efficient HEOM in the case of fast baths. We also develop a simple "A4" adaptation of the "AAA" (adaptive Antoulas-Anderson) algorithm in order to fit R2(ω) to a sum over poles, which results in an extremely efficient implementation of the standard HEOM method at low temperatures.

Feb 18, 20260 citations

Exploiting the path-integral radius of gyration in open quantum dynamics

Andrew C. Hunt, Stuart C. Althorpe

A major challenge in open quantum dynamics is the inclusion of Matsubara-decay terms in the memory kernel, which arise from the quantum-Boltzmann delocalisation of the bath modes. This delocalisation can be quantified by the radius of gyration squared ${\mathcal R}^2(ω)$ of the imaginary-time Feynman paths of the bath modes as a function of the frequency $ω$ . In a Hierarchical Equations of Motion (HEOM) calculation with a Debye--Drude spectral density, ${\mathcal R}^2(ω)$ is the only quantity that is treated approximately (assuming convergence with respect to hierarchy depth). Here, we show that the well-known Ishizaki--Tanimura correction is equivalent to separating smooth from `Brownian' contributions to ${\mathcal R}^2(ω)$ , and that modifying the correction leads to a more efficient HEOM in the case of fast baths. We also develop a simple `A4' adaptation of the `AAA' (Adaptive Antoulas--Anderson) algorithm in order to fit ${\mathcal R}^2(ω)$ to a sum over poles, which results in an extremely efficient implementation of the standard HEOM method at low temperatures.A major challenge in open quantum dynamics is the inclusion of Matsubara-decay terms in the memory kernel, which arise from the quantum-Boltzmann delocalisation of the bath modes. This delocalisation can be quantified by the radius of gyration squared ${\mathcal R}^2(ω)$ of the imaginary-time Feynman paths of the bath modes as a function of the frequency $ω$. In a Hierarchical Equations of Motion (HEOM) calculation with a Debye--Drude spectral density, ${\mathcal R}^2(ω)$ is the only quantity that is treated approximately (assuming convergence with respect to hierarchy depth). Here, we show that the well-known Ishizaki--Tanimura correction is equivalent to separating smooth from `Brownian' contributions to ${\mathcal R}^2(ω)$, and that modifying the correction leads to a more efficient HEOM in the case of fast baths. We also develop a simple `A4' adaptation of the `AAA' (Adaptive Antoulas--Anderson) algorithm in order to fit ${\mathcal R}^2(ω)$ to a sum over poles, which results in an extremely efficient implementation of the standard HEOM method at low temperatures.

quant-pharXiv:2602.14647Feb 17, 20260 citations

Quantum-Classical Hierarchical Equations of Motion

Amartya Bose

We develop a quantum-classical hierarchical equations of motion (QC-HEOM) approach for simulating non-Markovian open quantum systems. The method combines the ensemble-averaged classical path reference of the quantum-classical path integral formalism with a hierarchy of auxiliary quantum influence functionals. By incorporating thermal fluctuations through an ensemble average over reference trajectories, the hierarchy is required to represent only the residual quantum memory associated with the imaginary part of the bath response function. Consequently, unlike conventional hierarchical equations of motion, QC-HEOM does not require Matsubara or Padé expansions of the thermal kernel and exhibits only weak temperature dependence of the hierarchy size. Furthermore, because thermal fluctuations are supplied through reference classical trajectories, the framework naturally extends beyond harmonic baths and enables the incorporation of anharmonic and molecular environments through externally generated trajectories. We derive the formalism and demonstrate its exactness for a harmonic bath. Applications to an asymmetric spin-boson model and the seven-site Fenna--Matthews--Olson complex illustrate the accuracy of QC-HEOM. It reproduces benchmark quasi-adiabatic path integral and hierarchical equations of motion results while requiring substantially fewer auxiliary objects, particularly at low temperatures. These results establish QC-HEOM as an efficient framework for treating residual quantum memory in quantum-classical descriptions of open-system dynamics. The separation of thermal fluctuations from residual quantum memory through the use of Wigner trajectories provides an approximate route toward hierarchical treatments of complex anharmonic environments that are inaccessible to conventional HEOM approaches.We develop a quantum-classical hierarchical equations of motion (QC-HEOM) approach for simulating non-Markovian open quantum systems. The method combines the ensemble-averaged classical path reference of the quantum-classical path integral formalism with a hierarchy of auxiliary quantum influence functionals. By incorporating thermal fluctuations through an ensemble average over reference trajectories, the hierarchy is required to represent only the residual quantum memory associated with the imaginary part of the bath response function. Consequently, unlike conventional hierarchical equations of motion, QC-HEOM does not require Matsubara or Padé expansions of the thermal kernel and exhibits only weak temperature dependence of the hierarchy size. Furthermore, because thermal fluctuations are supplied through reference classical trajectories, the framework naturally extends beyond harmonic baths and enables the incorporation of anharmonic and molecular environments through externally generated trajectories. We derive the formalism and demonstrate its exactness for a harmonic bath. Applications to an asymmetric spin-boson model and the seven-site Fenna--Matthews--Olson complex illustrate the accuracy of QC-HEOM. It reproduces benchmark quasi-adiabatic path integral and hierarchical equations of motion results while requiring substantially fewer auxiliary objects, particularly at low temperatures. These results establish QC-HEOM as an efficient framework for treating residual quantum memory in quantum-classical descriptions of open-system dynamics. The separation of thermal fluctuations from residual quantum memory through the use of Wigner trajectories provides an approximate route toward hierarchical treatments of complex anharmonic environments that are inaccessible to conventional HEOM approaches.

quant-pharXiv:2606.14363Jun 15, 20260 citations

Taming Quantum Noise for Efficient Low Temperature Simulations of Open Quantum Systems

Meng Xu, Yaming Yan, Qiang Shi +2 more

The hierarchical equations of motion (HEOM), derived from the exact Feynman-Vernon path integral, is one of the most powerful numerical methods to simulate the dynamics of open quantum systems. Its applicability has so far been limited to specific forms of spectral reservoir distributions and relatively elevated temperatures. Here we solve this problem and introduce an effective treatment of quantum noise in frequency space by systematically clustering higher order Matsubara poles, equivalent to an optimized rational decomposition. This leads to an elegant extension of the HEOM to arbitrary temperatures and very general reservoirs in combination with efficiency, high accuracy, and long-time stability. Moreover, the technique can directly be implemented in other approaches such as Green's function, stochastic, and pseudomode formulations. As one highly nontrivial application, for the subohmic spin-boson model at vanishing temperature the Shiba relation is quantitatively verified which predicts the long-time decay of correlation functions.The hierarchical equations of motion (HEOM), derived from the exact Feynman-Vernon path integral, is one of the most powerful numerical methods to simulate the dynamics of open quantum systems. Its applicability has so far been limited to specific forms of spectral reservoir distributions and relatively elevated temperatures. Here we solve this problem and introduce an effective treatment of quantum noise in frequency space by systematically clustering higher order Matsubara poles, equivalent to an optimized rational decomposition. This leads to an elegant extension of the HEOM to arbitrary temperatures and very general reservoirs in combination with efficiency, high accuracy, and long-time stability. Moreover, the technique can directly be implemented in other approaches such as Green's function, stochastic, and pseudomode formulations. As one highly nontrivial application, for the subohmic spin-boson model at vanishing temperature the Shiba relation is quantitatively verified which predicts the long-time decay of correlation functions.

arXiv:2202.04059Physical Review LettersNov 30, 2022110 citations

About the performance of perturbative treatments of the spin-boson dynamics within the hierarchical equations of motion approach

Meng Xu, Joachim Ankerhold

Abstract The hierarchical equations of motion (HEOM) provide a numerically exact approach for simulating the dynamics of open quantum systems coupled to a harmonic bath. However, its applicability has traditionally been limited to specific spectral forms and relatively high temperatures. Recently, an extended version called Free-Pole HEOM (FP-HEOM) has been developed to overcome these limitations. In this study, we demonstrate that the FP-HEOM method can be systematically employed to investigate higher order master equations by truncating the FP-HEOM hierarchy at a desired tier. We focus on the challenging scenario of the spin-boson problem with a sub-Ohmic spectral distribution at zero temperature and analyze the performance of the corresponding master equations. Furthermore, we compare the memory kernel for population dynamics obtained from the exact FP-HEOM dynamics with that of the approximate Non-Interacting-Blip Approximation (NIBA).Abstract The hierarchical equations of motion (HEOM) provide a numerically exact approach for simulating the dynamics of open quantum systems coupled to a harmonic bath. However, its applicability has traditionally been limited to specific spectral forms and relatively high temperatures. Recently, an extended version called Free-Pole HEOM (FP-HEOM) has been developed to overcome these limitations. In this study, we demonstrate that the FP-HEOM method can be systematically employed to investigate higher order master equations by truncating the FP-HEOM hierarchy at a desired tier. We focus on the challenging scenario of the spin-boson problem with a sub-Ohmic spectral distribution at zero temperature and analyze the performance of the corresponding master equations. Furthermore, we compare the memory kernel for population dynamics obtained from the exact FP-HEOM dynamics with that of the approximate Non-Interacting-Blip Approximation (NIBA).

arXiv:2308.02010The European Physical Journal Special TopicsOct 11, 20235 citations

Improving the Stability of the Hierarchical Equations of Motion for Open Quantum Systems with Strong Coupling to Structured Bosonic Baths

Salvatore Gatto, Samuel L. Rudge, Bokang Hou +2 more

The hierarchical equations of motion (HEOM) approach is one of the most powerful methods avail- able to simulate the dynamics of open quantum systems. Although the HEOM approach has been shown to be stable and efficient in many parameter regimes and physical scenarios, it is also well known that the unavoidable finite truncation of the hierarchy can lead to fundamental numeri- cal instabilities for bosonic environments. In this work, we apply recently developed techniques to analyze these issues. We use an auxiliary Fock-space picture of the hierarchy to first identify the unbalanced hierarchy-raising terms responsible for the strong transient amplification associated with the non-normal algebraic structure of the HEOM generator. We then apply a non-unitary similarity transformation that converts these terms into balanced combinations of hierarchy-raising and hierarchy-lowering terms, thereby suppressing their numerical impact. We first demonstrate the efficacy of this approach via a spin-boson model with a simple Brownian oscillator spectral den- sity and subsequently extend the analysis to a structured spectral density, showing for both cases that the transformed HEOM approach allows simulations of much larger system-bath coupling than would otherwise be possible.The hierarchical equations of motion (HEOM) approach is one of the most powerful methods avail- able to simulate the dynamics of open quantum systems. Although the HEOM approach has been shown to be stable and efficient in many parameter regimes and physical scenarios, it is also well known that the unavoidable finite truncation of the hierarchy can lead to fundamental numeri- cal instabilities for bosonic environments. In this work, we apply recently developed techniques to analyze these issues. We use an auxiliary Fock-space picture of the hierarchy to first identify the unbalanced hierarchy-raising terms responsible for the strong transient amplification associated with the non-normal algebraic structure of the HEOM generator. We then apply a non-unitary similarity transformation that converts these terms into balanced combinations of hierarchy-raising and hierarchy-lowering terms, thereby suppressing their numerical impact. We first demonstrate the efficacy of this approach via a spin-boson model with a simple Brownian oscillator spectral den- sity and subsequently extend the analysis to a structured spectral density, showing for both cases that the transformed HEOM approach allows simulations of much larger system-bath coupling than would otherwise be possible.

quant-pharXiv:2609.35484Sep 29, 20260 citations

{\mathcal R}^2(ω)

of the imaginary-time Feynman paths of the bath modes as a function of the frequency

ω

. In a Hierarchical Equations of Motion (HEOM) calculation with a Debye--Drude spectral density,

{\mathcal R}^2(ω)

is the only quantity that is treated approximately (assuming convergence with respect to hierarchy depth). Here, we show that the well-known Ishizaki--Tanimura correction is equivalent to separating smooth from `Brownian' contributions to

{\mathcal R}^2(ω)

, and that modifying the correction leads to a more efficient HEOM in the case of fast baths. We also develop a simple `A4' adaptation of the `AAA' (Adaptive Antoulas--Anderson) algorithm in order to fit

{\mathcal R}^2(ω)

to a sum over poles, which results in an extremely efficient implementation of the standard HEOM method at low temperatures.