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The Journal of Chemical Physics

Satisfying fermionic statistics in the modeling of non-Markovian dynamics with one-electron reduced density matrices

Kade Head-Marsden, David A. Mazziotti

Published Jul 18, 2019• 11 citations
Publisher

Abstract

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.

DOI
10.1063/1.5100143

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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.
For an open, time-dependent quantum system, Lindblad derived the most general modification of the quantum Liouville equation in the Markovian approximation that models environmental effects while preserving the non-negativity of the system's density matrix. While Lindblad's modification is correct for N-electron density matrices, solution of the Liouville equation with a Lindblad operator causes the one-electron reduced density matrix (1-RDM) to violate the Pauli exclusion principle. Consequently, after a short time, the 1-RDM is not representable by an ensemble N-electron density matrix (not ensemble N-representable). In this communication, we derive the necessary and sufficient constraints on the Lindbladian matrix within the Lindblad operator to ensure that the 1-RDM remains N-representable for all time. The theory is illustrated by considering the relaxation of an excitation in several molecules F2, N2, CO, and BeH2 subject to environmental noise.
Although Lindblad developed a general Markovian theory for open-system dynamics while maintaining the positivity of the density matrix, a practical non-Markovian analog remains a significant problem. Here, we present an extension of Lindblad's theory through an ensemble of Lindbladian trajectories originating from different times in the system's history. This approach provides an account of the system's memory while preserving the positivity of the density matrix. We apply the theory to the Jaynes-Cummings model to capture non-Markovian dynamics in the weak and strong coupling regimes.
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.
The Markovian dynamics of open quantum many-body systems are typically governed by the Lindblad master equation, yet obtaining the reduced density matrix for bosonic and fermionic systems remains a formidable numerical challenge due to the exponential growth of the Hilbert space. Here, we introduce a computationally efficient framework for constructing the reduced density matrix by modeling the environment as a copy of the primary system with a monotonically decaying coupling that enforces unidirectional energy flow. Our method directly yields exact solutions that rigorously satisfy the Lindblad master equation for both bosonic and fermionic cases, bypassing the need for costly Liouvillian diagonalization. We validate our approach through applications to paradigmatic models, demonstrating accurate reproduction of dissipative dynamics across a broad parameter regime. This work provides a straightforward and powerful tool for simulating Markovian open-system evolution, with immediate applicability to quantum transport and control problems in many-body physics.
A method is proposed to describe Fermi or Bose systems coupled to one or several heat baths composed of fermions and/or bosons. The method, called the coupled equations of motion method, properly includes non-Markovian effects. The approach is exact in the full-coupling approximation when only bosonic particles are present in the system and baths. The approach provides an approximate treatment when fermions are present either in the system and/or in one or several environments. Our approach has the advantage of properly respecting the Pauli exclusion principle for fermions during the evolution. We illustrate the approach for the single fermionic or bosonic oscillator coupled to one or two heat baths assuming different types of quantum statistics (fermion or boson) for them. The cases of a Fermi system coupled to fermion or boson heat baths or a mixture of both are analyzed in detail. With the future goal of treating Fermi systems formed of an increasing number of two-level systems (qubits), we discuss possible simplifications that could be made in the equations of motion and their limits of validity in terms of the system-bath coupling or of the initial heat bath temperatures.
We develop a method to study quantum impurity models, small interacting quantum systems bilinearly coupled to an environment, in the presence of an additional Markovian quantum bath, with a generic nonlinear coupling to the impurity. We aim at computing the evolution operator of the reduced density matrix of the impurity, obtained after tracing out all the environmental degrees of freedom. First, we derive an exact real-time hybridization expansion for this quantity, which generalizes the result obtained in the absence of the additional Markovian dissipation and which could be amenable to stochastic sampling through diagrammatic Monte Carlo. Then, we obtain a Dyson equation for this quantity and we evaluate its self-energy with a resummation technique known as the noncrossing approximation. We apply this novel approach to a simple fermionic impurity coupled to a zero temperature fermionic bath and in the presence of Markovian pump, losses, and dephasing.