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Journal of Chemical Theory and Computation

Variational Approach to Entangled Non-Hermitian Open Systems

Jiarui Zeng, Wen-Qiang Xie, Yang Zhao

Published Apr 4, 2025• 6 citations
Publisher

Abstract

The pseudomode model effectively captures the nonperturbative dynamics of open quantum systems with significantly reduced degrees of freedom. However, it is limited by the exponential growth of the Hilbert space dimension. To overcome the computational challenges, we propose a novel method that combines the multiple Davydov Ansatz with the Choi-Jamiolkowski isomorphism. Within this framework, the Lindblad equation is transformed into the non-Hermitian Schrödinger equation in a double Hilbert space, with its dynamics determined using the time-dependent variational principle. Three cases are calculated to demonstrate the effectiveness of the proposed method. We first discuss how the Davydov Ansatz works for the model with a single pseudomode. Extending the method to multiple pseudomodes, we show that the Ansatz effectively circumvents the exponential growth of the Hilbert space. Additionally, the method is also capable of addressing potential intersections that emerge in multibath scenarios. This approach offers potential applicability to various types of pseudomode models and other dissipative systems, providing a promising tool for the studies of open quantum dynamics.

DOI
10.1021/acs.jctc.5c00018

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The pseudomode model effectively captures the nonperturbative dynamics of open quantum systems with significantly reduced degrees of freedom. However, it is limited by the exponential growth of the Hilbert space dimension. To overcome the computational challenges, we propose a novel method that combines the multiple Davydov Ansatz with the Choi-Jamiolkowski isomorphism. Within this framework, the Lindblad equation is transformed into the non-Hermitian Schrödinger equation in a double Hilbert space, with its dynamics determined using the time-dependent variational principle. Three cases are calculated to demonstrate the effectiveness of the proposed method. We first discuss how the Davydov Ansatz works for the model with a single pseudomode. Extending the method to multiple pseudomodes, we show that the Ansatz effectively circumvents the exponential growth of the Hilbert space. Additionally, the method is also capable of addressing potential intersections that emerge in multibath scenarios. This approach offers potential applicability to various types of pseudomode models and other dissipative systems, providing a promising tool for the studies of open quantum dynamics.
The pseudomode framework provides an efficient description of open quantum systems in non-Markovian and nonperturbative coupling regimes by utilizing simple Markovian Lindblad master equations that incorporate a set of damped bosonic pseudomodes. Developing an efficient numerical scheme to solve these equations accurately is highly desirable. In this work, we propose a modified multiple Davydov D1 density operator ansatz and combine it with the Dirac-Frenkel time-dependent variational principle to simulate the dynamics governed by these master equations. We apply this variational method to the spin-boson model, both with and without a periodic external driving field, and compute both single- and two-time expectation values in non-Markovian, strong-coupling regimes. The accuracy of our variational approach is validated by comparing its predictions with results obtained from the small matrix path integral method. We demonstrate that the variational and path-integral approaches are in excellent agreement for both single- and two-time expectations across nondriven and driven cases, spanning both low- and high-temperature regimes. Our results establish the reliability and broad applicability of the pseudomode-based variational approach for calculating two-time correlation functions in open quantum systems.
Lindblad master equations describing driven quantum systems coupled to multiple bosonic modes are central to modeling cavity quantum electrodynamics and pseudomode models. In this work, we employ the density-operator-based Dirac-Frenkel time-dependent variational principle combined with the multiple Davydov D2Ansatz to provide optimal solutions for Lindblad master equations in both multimode and driven scenarios. Our approach is benchmarked against numerically "exact" methods in two representative models. The first describes a driven qubit subject to spontaneous emission and coupled to a lossy cavity, while the second corresponds to the pseudomode Lindblad master equation derived from the driven spin-boson model, incorporating seven discrete pseudomodes. The proposed variational approach achieves excellent agreement with numerically "exact" results. Furthermore, we analyze the accuracy of the variational solutions using an error metric based on the Frobenius norm, confirming their reliability. Overall, the present method offers an accurate and computationally efficient framework for simulating Lindblad master equations in complex open quantum systems.
ABSTRACT Markovian pseudomode models are shown to accurately describe non‐Markovian and non‐perturbative reduced dynamics and multi‐time correlation functions under certain constraints. However, it is challenging to solve the Lindblad master equation for such models when a number of pseudomodes are involved. A variational approach based on multiple Davydov states is used to solve the master equation of pseudomode models for the multi‐mode Jaynes–Cummings (JC) model, and the spin‐boson system across four distinct configurations, enabling computation of the two‐time correlation function that incorporates bath phonon occupation dynamics. In parallel, calculations of the unitary evolution of full Hamiltonians are chosen as benchmark references. Benchmark comparisons demonstrate that the variational approach for Markovian pseudomode models successfully predicts both the single‐time and two‐time expectations within the multi‐mode JC model. In contrast, in the spin‐boson model, the variational simulations for the pseudomode system and the full Hamiltonian yield inconsistent bath occupation numbers in a non‐perturbative strong coupling regime despite that these two kinds of simulations predict almost identical reduced dynamics, resulting from a fitting artefact in the pseudomode model. Our findings offer insights into the applicability of the non‐unitary variational approach on the simulation of two‐time correlation functions within the pseudomode framework.
We perform benchmark simulations using the time-dependent variational approach with the multiple Davydov Ansatz (mDA) to study real-time nonequilibrium dynamics in a single qubit model coupled to two thermal baths with distinct temperatures. A broad region of the parameter space has been investigated, accompanied by a detailed analysis of the convergence behavior of the mDA method. In addition, we have compared our mD2 results to those from two widely adopted, numerically "exact" techniques: the methods of hierarchical equations of motion (HEOM) and the quasi-adiabatic path integral (QUAPI). It is found that the mDA approach in combination with thermal field dynamics yields numerically accurate, convergent results in nearly all regions of the parameter space examined, including those that pose serious challenges for QUAPI and HEOM. Our results reveal that mDA offers a highly adaptable framework capable of capturing long-time dynamics, even in challenging regimes where other methods face limitations. These findings underscore the potential of mDA as a versatile tool for exploring quantum thermodynamics, energy transfer processes, and non-equilibrium quantum systems.
Using the pseudomode model to simulate open quantum systems is important in quantum physics. Here we report a systematic and efficient pseudomode model based on dissipative, noninteracting harmonic oscillators, capable of accurately simulating any type of environmental spectrum. The dynamical evolution is reduced to a Lindblad master equation with only one dissipation term. A simple procedure to determine the parameters of the pseudomodes is proposed. We evaluate its accuracy by some spin-boson models under different environmental spectra. Our findings consistently exhibit high accuracy. Finally, we extend this pseudomode method to larger systems with more complicated interactions. Our method may have potential applications in quantum information.
We develop an exact framework for describing the non-Markovian dynamics of an open quantum system interacting with an environment modeled by a generalized spectral density function.The approach relies on mapping the initial system onto an auxiliary configuration, comprising the original open system coupled to a small number of discrete modes, which in turn are each coupled to an independent Markovian reservoir.Based on the connection between the discrete modes and the poles of the spectral density function, we show how expanding the system using the discrete modes allows for the full inclusion non-Markovian effects within an enlarged open system whose dynamics is governed by an exact Lindblad master equation.Initially we apply this result to obtain a generalization of the pseudomode method [B.M. Garraway, Phys. Rev. A. 55, 2290 (1997)] in cases where the spectral density function has a Lorentzian structure.For many other types of spectral density function, we extend our proof to show that an open system dynamics may be modeled physically using discrete modes which admit a non-Hermitian coupling to the system and for such cases determine the equivalent master equation to no longer be of Lindblad form.For applications involving two discrete modes, we demonstrate how to convert between pathological and Lindblad forms of the master equation using the techniques of the pseudomode method.