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arXiv:1408.6624 · The Journal of Chemical Physics

Non-stochastic matrix Schrödinger equation for open systems

Loïc Joubert-Doriol, Ilya G. Ryabinkin, Artur F. Izmaylov

Published Dec 18, 2014• 9 citations
arXivHTMLPDF

Abstract

We propose an extension of the Schrödinger equation for a quantum system interacting with environment. This extension describes dynamics of a collection of auxiliary wavefunctions organized as a matrix m, from which the system density matrix can be reconstructed as ρ̂=mm(†). We formulate a compatibility condition, which ensures that the reconstructed density satisfies a given quantum master equation for the system density. The resulting non-stochastic evolution equation preserves positive-definiteness of the system density and is applicable to both Markovian and non-Markovian system-bath treatments. Our formalism also resolves a long-standing problem of energy loss in the time-dependent variational principle applied to mixed states of closed systems.

DOI
10.1063/1.4903829

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We propose an extension of the Schrödinger equation for a quantum system interacting with environment. This extension describes dynamics of a collection of auxiliary wavefunctions organized as a matrix m, from which the system density matrix can be reconstructed as ρ̂=mm(†). We formulate a compatibility condition, which ensures that the reconstructed density satisfies a given quantum master equation for the system density. The resulting non-stochastic evolution equation preserves positive-definiteness of the system density and is applicable to both Markovian and non-Markovian system-bath treatments. Our formalism also resolves a long-standing problem of energy loss in the time-dependent variational principle applied to mixed states of closed systems.
Positivity preservation is naturally guaranteed in exact non-Markovian master equations for open quantum system dynamics. However, in many approximated non-Markovian master equations, the positivity of the reduced density matrix is not guaranteed. In this paper we provide a general class of time-local, perturbative, and positivity-preserving non-Markovian master equations generated from stochastic Schr\"odinger equations, particularly quantum-state-diffusion equations. Our method has an expanded range of applicability for accommodating a variety of non-Markovian environments. We show the positivity-preserving master equation for a three-level system coupled to a dissipative bosonic environment as a particular example to exemplify our general approach. We illustrate the numerical simulations with an analysis explaining why the previous approximated non-Markovian master equations cannot guarantee positivity. Our work provides a consistent master equation for studying the non-Markovian dynamics in ultrafast quantum processes and strong-coupling systems.
Based on the stochastic unravelling of the reduced density operator in the Feynman path integral formalism for an open quantum system in touch with harmonic environments, a new non-Markovian stochastic Schrödinger equation (NMSSE) has been established that allows for the systematic perturbation expansion in the system-bath coupling to arbitrary order. This NMSSE can be transformed in a facile manner into the other two NMSSEs, i.e., non-Markovian quantum state diffusion and time-dependent wavepacket diffusion method. Benchmarked by numerically exact results, we have conducted a comparative study of the proposed method in its lowest order approximation, with perturbative quantum master equations in the symmetric spin-boson model and the realistic Fenna-Matthews-Olson complex. It is found that our method outperforms the second-order time-convolutionless quantum master equation in the whole parameter regime and even far better than the fourth-order in the slow bath and high temperature cases. Besides, the method is applicable on an equal footing for any kind of spectral density function and is expected to be a powerful tool to explore the quantum dynamics of large-scale systems, benefiting from the wavefunction framework and the time-local appearance within a single stochastic trajectory.
Non-Markovian master equations describe general open quantum systems when no approximation is made. We provide the exact closed master equation for the class of Gaussian, completely positive, trace preserving, non-Markovian dynamics. This very general result allows us to investigate a vast variety of physical systems. We show that the master equation for non-Markovian quantum Brownian motion is a particular case of our general result. Furthermore, we derive the master equation unraveled by a non-Markovian, dissipative stochastic Schrödinger equation, paving the way for the analysis of dissipative non-Markovian collapse models.
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, and continuous and discrete quantum information science and technology. The coupling of a quantum many-body system to an external bath can dramatically modify its dynamics compared to that of closed systems; new phenomena like relaxation and decoherence appear as a consequence of the non-unitary evolution of the quantum system. In addition, electron-electron correlations must be properly accounted for in order to go beyond a simple one-electron or mean-field description of the electronic system. Here, we discuss a first-principles methodology based on the evolution of the electronic density matrix capable of treating electron-environment interactions and electron-electron correlations at the same level of description. The effect of the environment is separated into a coherent contribution, like the coupling to applied external electromagnetic fields, and an incoherent contribution, like the interaction with lattice vibrations or the thermal background of radiation. Electron-electron interactions are included using the nonequilibrium Green's function plus the generalized Kadanoff-Baym ansatz. The obtained non-Markovian coupled set of equations reduces to the ordinary Lindblad quantum master equation form in the Markovian limit.
This paper considers the extension of the non-Markovian stochastic approach for quantum open systems strongly coupled to a fermionic bath to the models in which the system operators commute with the fermionic bath. This technique can also be a useful tool for studying open quantum systems coupled to a spin-chain environment, which can be further transformed into an effective fermionic bath. We derive an exact stochastic Schr\"odinger equation (SSE), called the fermionic quantum state diffusion (QSD) equation, from the first principle by using the fermionic coherent state representation. The reduced density operator for the open system can be recovered from the stochastic average of the solutions to the QSD equation over the Grassmann-type noise. By employing the exact fermionic QSD equation, we can derive the corresponding exact master equation. The power of our approach is illustrated by the applications of our stochastic approach to several models of interest including the one-qubit dissipative model, the coupled two-qubit dissipative model, the quantum Brownian motion model, and the NNN-fermion model coupled to a fermionic bath. Different effects caused by the fermionic and bosonic baths on the dynamics of open systems are also discussed.
Density matrices are powerful mathematical tools for the description of closed and open quantum systems. Recently, methods for the direct computation of density matrix elements in scalar quantum field theory were developed based on thermo field dynamics (TFD) and the Schwinger-Keldysh formalism. In this article, we provide a more detailed discussion of these methods and derive expressions for density matrix elements of closed and open systems. At first, we look at closed systems by discussing general solutions to the Schrödinger-like form of the quantum Liouville equations in TFD, showing that the dynamical map is indeed divisible, deriving a path integral-based expression for the density matrix elements in Fock space, and explaining why perturbation theory enables us to use the last even in situations where all initial states in Fock space are occupied. Subsequently, we discuss open systems in the same manner after tracing out environmental degrees of freedom from the solutions for closed systems. We find that, even in a general basis, the dynamical map is not divisible, which renders the dynamics of open systems non-Markovian. Finally, we show how the resulting expressions for open systems can be used to obtain quantum master equations, and comment on the artificiality of time integrals over density matrices that usually appear in many other master equations in the literature but are absent in ours.