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arXiv:2511.02160 · The Journal of Chemical Physics

Preserving fermionic statistics for single-particle approximations in microscopic quantum master equations

Mikayla Z. Fahrenbruch, Anthony W. Schlimgen, Kade Head-Marsden

quant-phSubmitted Nov 4, 2025• Announced Nov 5, 2025• 0 citations• Revised Dec 22, 2025 (v2)
v1 · Nov 4, 2025v2 · Dec 22, 2025
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Abstract

Microscopic master equations have gained traction for the dissipative treatment of molecular spin and solid-state systems for quantum technologies. Single particle approximations are often invoked to treat these systems, which can lead to unphysical evolution when combined with master equation approaches. We present a mathematical constraint on the system-environment parameters to ensure that microscopically-derived Markovian master equations preserve fermionic, $N$-representable statistics when applied to reduced systems. We demonstrate these constraints for the recently derived unified master equation and universal Lindblad equation, along with the Redfield master equation for cases when positivity issues are not present. For operators that break the constraint, we explore the addition of Pauli factors to recover $N$-representability. This work promotes feasible applications of novel microscopic master equations for realistic chemical systems.

DOI
10.1063/5.0310568

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Microscopic master equations have gained traction for the dissipative treatment of molecular spin and solid-state systems for quantum technologies. Single particle approximations are often invoked to treat these systems, which can lead to unphysical evolution when combined with master equation approaches. We present a mathematical constraint on the system-environment parameters to ensure that microscopically-derived Markovian master equations preserve fermionic, NNN-representable statistics when applied to reduced systems. We demonstrate these constraints for the recently derived unified master equation and universal Lindblad equation, along with the Redfield master equation for cases when positivity issues are not present. For operators that break the constraint, we explore the addition of Pauli factors to recover NNN-representability. This work promotes feasible applications of novel microscopic master equations for realistic chemical systems.
We consider a fermionic quantum system exchanging particles with an environment at a fixed temperature and study its reduced evolution by means of a Redfield-I equation with time-dependent (non-Markovian) coefficients. We find that the description can be efficiently reduced to a standard-form Redfield-II equation, however, with a obeying a universal law. At early times, after the system and environment start in a product state, the appears to be very high, yet eventually it settles down towards the true environment value. In this way, we obtain a time-local master equation, offering high accuracy at all times and preserving the crucial properties of the density matrix. It includes non-Markovian relaxation processes beyond the secular approximation and time-averaging methods and can be further applied to various types of Gorini-Kossakowski-Sudarshan-Lindblad equations. We derive the theory from first principles and discuss its application using a simple example of a single quantum dot.
Understanding system-environment correlations in open quantum systems is vital for various quantum information and technology applications. However, these correlations are often overlooked or hidden in derivations of open-quantum-system master equations, especially when applying the Born approximation. To address this issue, given a microscopic model, we demonstrate how to retain system-environment correlation within commonly used master equations, such as the Markovian Lindblad, Redfield, second-order time convolutionless, second-order Nakajima-Zwanzig, and second-order universal Lindblad-like equations. We show that each master equation corresponds to a particular approximation on the system-environment correlation operator. In particular, our analysis exposes the form of the hidden system-environment correlation in the Markovian Lindblad equation derived using the Born approximation. We also identify that the processes leading to the Redfield equation yield an inaccurate initial-time system-environment correlation approximation. By fixing this problem, we propose a corrected Redfield equation with an improved prediction for early stages of the time evolution. We further illustrate our results in two examples, which imply that the second-order universal Lindblad-like equation captures correlation more accurately than the other standard master equations. Published by the American Physical Society 2024
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Abstract Quantum master equations are widely used to describe the dynamics of open quantum systems. All these different master equations rely on specific approximations that may or may not be justified. Starting from a microscopic model, applying the standard Born and Markov approximations results in the Redfield equation that does not guarantee to preserve positivity. The latter is typically achieved by additionally applying the secular approximation resulting in a quantum master equation in Lindblad form. There are other ways to obtain an equation in Lindblad form, one of which is the recently proposed universal Lindblad equation (ULE). It has been shown that it is in the same equivalence class of approximations as the Redfield master equation although avoiding the heuristic secular approximation (Nathan and Rudner 2020 Phys. Rev. B 102 115109). In this work, we prove that the solutions of the master equation obtained by applying the secular approximation are also obtained by an approximation of the same order as the one performed to obtain the Redfield equation. We hereby provide a mathematical justification for the secular approximation. We show that the result of applying the secular approximation is obtained naturally by applying a self-consistency argument. This shows that the resulting master equation is also in the same equivalence class of approximations as the Redfield master equation and the ULE. We furthermore give numerical considerations about the accuracy of the secular master equation compared to the ULE.
We present the Born-Markov approximated Redfield quantum master equation (RQME) description for an open system of noninteracting particles (bosons or fermions) on an arbitrary lattice of NNN sites in any dimension and weakly connected to multiple reservoirs at different temperatures and chemical potentials. The RQME can be reduced to the Lindblad equation, of various forms, by making further approximations. By studying the N=2N=2N=2 case, we show that RQME gives results which agree with exact analytical results for steady-state properties and with exact numerics for time-dependent properties over a wide range of parameters. In comparison, the Lindblad equations have a limited domain of validity in nonequilibrium. We conclude that it is indeed justified to use microscopically derived full RQME to go beyond the limitations of Lindblad equations in out-of-equilibrium systems. We also derive closed-form analytical results for out-of-equilibrium time dynamics of two-point correlation functions. These results explicitly show the approach to steady state and thermalization. These results are experimentally relevant for cold atoms, cavity QED, and far-from-equilibrium quantum dot experiments.
Treatment of Markovian, many-electron dynamics from the solution of the Lindblad equation for the 1-electron reduced density matrix requires additional constraints on the bath operators to maintain fermion statistics. Recently, we generalized Lindblad's formalism to non-Markovian dynamics through an ensemble of Lindbladian trajectories. Here we show that the fermion statistics of non-Markovian dynamics can be enforced through analogous constraints on the bath operators of each Lindbladian trajectory in the ensemble. To illustrate, we apply the non-Markovian method to three distinct systems of two fermions in three levels. While the electrons violate the fermion statistics without the constraints, correct fermion behavior is recovered with the constraints.