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arXiv:2603.10839 · Physical Review A

Open quantum systems beyond equilibrium: Lindblad equation and path integral molecular dynamics

Benedikt M. Reible, Somayeh Ahmadkhani, Luigi Delle Site

quant-phcond-mat.stat-mechphysics.comp-phSubmitted Mar 11, 2026• Announced Mar 12, 2026• 0 citations
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Abstract

The Lindblad equation determines the time evolution of the density operator of open quantum systems. While valid for any system size, its use is, in practice, restricted to prototype/surrogate models with the aim of tackling specific aspects of the overall quantum complexity of a multi-atomic system. Path integral molecular dynamics (PIMD) instead provides static and dynamical quantum statistical averages of physical observables for systems in equilibrium composed of up to thousands of atoms over timescales up to nanoseconds, under the condition that short-time quantum coherence is not relevant for the properties of interest. PIMD relies on the well-established technique of molecular dynamics (MD) with its associated classical trajectories. However, it cannot describe a direct time evolution of a system and its convergence to a stationary state in situations out of equilibrium. In this work, we analyze the link between the Lindblad equation and PIMD; specifically, we will discuss how PIMD can actually be used to calculate the time evolution of ensemble-averaged physical observables and their convergence to a stationary state for situations out of equilibrium, bypassing the need of explicitly solving the Lindblad equation. Yet, at the same time, the Lindblad equation and PIMD are linked to one another through a formal relation of equivalence, which provides an argument for the consistency of PIMD results, namely the positivity of the density operator at any time. A numerical study of a prototype system, which is of interest in chemical physics, will be used to showcase the method.

Journal reference
Phys. Rev. A 113 (2026) 042205
DOI
10.1103/rrhf-h7xp
Comments
29 pages, 5 figures. Accepted for publication in Phys. Rev. A

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The Lindblad equation determines the time evolution of the density operator of open quantum systems. While valid for any system size, its use is, in practice, restricted to prototype/surrogate models with the aim of tackling specific aspects of the overall quantum complexity of a multi-atomic system. Path integral molecular dynamics (PIMD) instead provides static and dynamical quantum statistical averages of physical observables for systems in equilibrium composed of up to thousands of atoms over timescales up to nanoseconds, under the condition that short-time quantum coherence is not relevant for the properties of interest. PIMD relies on the well-established technique of molecular dynamics (MD) with its associated classical trajectories. However, it cannot describe a direct time evolution of a system and its convergence to a stationary state in situations out of equilibrium. In this work, we analyze the link between the Lindblad equation and PIMD; specifically, we will discuss how PIMD can actually be used to calculate the time evolution of ensemble-averaged physical observables and their convergence to a stationary state for situations out of equilibrium, bypassing the need of explicitly solving the Lindblad equation. Yet, at the same time, the Lindblad equation and PIMD are linked to one another through a formal relation of equivalence, which provides an argument for the consistency of PIMD results, namely the positivity of the density operator at any time. A numerical study of a prototype system, which is of interest in chemical physics, will be used to showcase the method.
Path integral molecular dynamics (PIMD) has been successfully applied to perform simulations of large bosonic systems in a recent study [Hirshberg et al., Proc. Natl. Acad. Sci. U. S. A. 116, 21445 (2019)]. In this work, we extend PIMD techniques to study Green's function for bosonic systems. We demonstrate that the development of the original PIMD method enables us to calculate Green's function and extract momentum distribution from our simulations. We also apply our method to systems of identical interacting bosons to study Berezinskii-Kosterlitz-Thouless transition around its critical temperature.
The celebrated Lindblad equation governs the nonunitary time evolution of density operators used in the description of open quantum systems. It is usually derived from the von Neumann equation for a large system, at given physical conditions, when a small subsystem is explicitly singled out and the rest of the system acts as an environment whose degrees of freedom are traced out. In the specific case of a subsystem with variable particle number, the equilibrium density operator is given by the well-known grand canonical Gibbs state. Consequently, solving the Lindblad equation in this case should automatically yield, without any additional assumptions, the corresponding density operator in the limiting case of statistical equilibrium. Current studies of the Lindblad equation with varying particle number assume, however, the grand canonical Gibbs state a priori: the chemical potential is externally imposed rather than derived from first principles, and hence the corresponding density operator is not obtained as a natural solution of the equation. In this work, we investigate the compatibility of grand canonical statistical mechanics with the derivation of the Lindblad equation. We propose an alternative and complementary approach to the current literature that consists in using a generalized system Hamiltonian which includes a term μN. In a previous paper, this empirically well-known term has been formally derived from the von Neumann equation for the specific case of equilibrium. Including μN in the system Hamiltonian leads to a modified Lindblad equation which yields the grand canonical state as a natural solution, meaning that all the quantities involved are obtained from the physics of the system without any external assumptions.
The Lindblad quantum master equation is one of the central approaches to the physics of open quantum systems. In particular, boundary driving enables the study of transport, where a steady state emerges in the long-time limit, which features a constant current and a characteristic density profile. While the Lindblad equation complements other approaches to transport in closed quantum systems, it has become clear that a connection between closed and open systems exists in certain cases. Here, we build on this connection for magnetization transport in the spin-1/2 XXZ chain with and without integrability-breaking perturbations. Specifically, we study the question of whether the time evolution of the open quantum system can be described on the basis of classical correlation functions, as generated by the Hamiltonian equations of motion for real vectors. By comparing the results to exact numerical simulations of the Lindblad equation, we find a good accuracy of such a description for a range of model parameters which is consistent with previous studies on closed systems. While this agreement is an interesting physical observation, it also suggests that classical mechanics can be used to solve the Lindblad equation for comparatively large system sizes which lie outside the possibilities of a quantum mechanical treatment. We also point out counterexamples and limitations for the quantitative extraction of transport coefficients. Remarkably, our classical approach to large open systems allows us to detect superdiffusion at the isotropic point.
The Lindblad equation describes the dissipative time evolution of a density matrix that characterizes an open quantum system in contact with its environment. The widespread ensemble interpretation of a density matrix requires its time evolution to be linear. However, when the density matrix is obtained from a mean field theory of interacting quantum systems or from a top-down control by a changing classical environment, the ensemble interpretation is inappropriate and nonlinear dynamics arise naturally. We therefore study the dynamical behavior of nonlinear Lindblad equations using the example of a two-level system. By using techniques developed for classical dynamical systems we show that various types of bifurcations and even chaotic dynamics can occur. We also discuss experimental situations for which our results could be relevant.
We introduce a new approach for calculating quantum time-correlation functions and time-dependent expectation values in many-body thermal systems; both electronically adiabatic and non-adiabatic cases can be treated. Our approach uses a path integral simulation to sample an initial thermal density matrix; subsequent evolution of this density matrix is equivalent to solution of the time-dependent Schrödinger equation, which we perform using a linear expansion of Gaussian wavepacket basis functions which evolve according to simple classical-like trajectories. Overall, this methodology represents a formally exact approach for calculating time-dependent quantum properties; by introducing approximations into both the imaginary-time and real-time propagations, this approach can be adapted for complex many-particle systems interacting through arbitrary potentials. We demonstrate this method for the spin Boson model, where we find good agreement with numerically exact calculations. We also discuss future directions of improvement for our approach with a view to improving accuracy and efficiency.
Abstract Open quantum systems play a central role in current nanoscale technologies, such as molecular electronics, quantum heat engines, quantum computation and information processing. A major theoretical challenge is to construct dynamical models that are simultaneously consistent with classical thermodynamics and with the requirement of complete positivity of quantum evolution. In this work we develop a framework that addresses this issue by systematically extending classical stochastic dynamics to the quantum domain. We begin by formulating a generalized Langevin equation in which both friction and noise act symmetrically on the two Hamiltonian equations. From this, we derive a generalized Klein–Kramers equation expressed in terms of Poisson brackets, and we show that it admits the Boltzmann distribution as its stationary solution while fulfilling the first and second laws of thermodynamics along individual trajectories. Applying canonical quantization to this classical framework yields two distinct quantum master equations, depending on whether the friction operators are taken to be Hermitian or non-Hermitian. By analyzing the dynamics of a harmonic oscillator, we determine the conditions under which these equations reduce to a Lindblad-type generator. Our results demonstrate that complete positivity is ensured only when friction and noise are included in both Hamiltonian equations, fully justifying the classical construction. Moreover, we find that the friction coefficients must adhere to the same positivity condition in both the Hermitian and non-Hermitian formulations, revealing a form of universality that transcends the specific operator representation. The formalism developed here presents a thermodynamically consistent and completely positive quantum extension of classical stochastic mechanics. It offers a versatile tool for deriving quantum versions of thermodynamic laws and is directly applicable to a broad class of non-equilibrium nanoscale systems of current theoretical and technological interest.