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Europhysics Letters (EPL)

Dissipative quantum dynamics in terms of a reduced density matrix distributed over the environment energy

Massimiliano Esposito, Pierre Gaspard

Published Mar 1, 2004• 6 citations
Publisher

Abstract

A new perturbative quantum master equation is presented for the dissipative dynamics of a subsystem inside a nanosystem with a constant and finite total energy. The degrees of freedom besides those of the subsystem play the role of the environment. Our equation rules the time evolution of the distribution functions of the subsystem populations and coherences over the energy of the environment. Thanks to these distribution functions, we can take into account the effects of the conservation of the total energy. This equation is more general than the standard perturbative equations used for describing a subsystem interacting with an environment (such as the Redfield or Cohen-Tannoudji equations) because these latter equations can be deduced from it in the limit of an infinitely large environment. We numerically apply this equation to the spin-GORM model for the interaction of a two-level subsystem with an environment described by random matrices. We compare our equation with the exact von Neumann equation of the total system and show its superiority compared to the Redfield equation (in the Markovian and non-Markovian cases).

DOI
10.1209/epl/i2003-10128-9

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A new perturbative quantum master equation is presented for the dissipative dynamics of a subsystem inside a nanosystem with a constant and finite total energy. The degrees of freedom besides those of the subsystem play the role of the environment. Our equation rules the time evolution of the distribution functions of the subsystem populations and coherences over the energy of the environment. Thanks to these distribution functions, we can take into account the effects of the conservation of the total energy. This equation is more general than the standard perturbative equations used for describing a subsystem interacting with an environment (such as the Redfield or Cohen-Tannoudji equations) because these latter equations can be deduced from it in the limit of an infinitely large environment. We numerically apply this equation to the spin-GORM model for the interaction of a two-level subsystem with an environment described by random matrices. We compare our equation with the exact von Neumann equation of the total system and show its superiority compared to the Redfield equation (in the Markovian and non-Markovian cases).
We derive a new perturbative quantum master equation for the reduced density matrix of a system interacting with an environment (with a dense spectrum of energy levels). The total system energy (system plus environment) is constant and finite. This equation takes into account the finite energy effects of the environment due to the total energy conservation. This equation is more general than the common perturbative equations used for describing a system in interaction with an environment (like the Redfield equation or the Cohen-Tannoudji one) because these last equations can be deduced from it in the limit of an infinitely large environment. We apply numerically this equation to the spin-GORM model. This model represents the interaction of a two-level system with an environment described by random matrices. We compare our equation with the exact von Neumann equation of the total system and show its superiority compared to the Redfield equation (in the Markovian and non-Markovian cases).
A perturbative quantum master equation is derived for a system interacting with its environment, which is more general than the ones derived before. Our master equation takes into account the effect of the energy exchanges between the system and the environment and the conservation of energy in the finite total system. This master equation describes relaxation mechanisms in isolated nanoscopic quantum systems. In its most general form, this equation is non-Markovian and a Markovian version of it rules the long-time relaxation. We show that our equation reduces to the Redfield equation in the limit where the energy of the system does not affect the density of state of its environment. This master equation and the Redfield one are applied to a spin-environment model defined in terms of random matrices and compared with the solutions of the exact von Neumann equation. The comparison proves the necessity to allow energy exchange between the subsystem and the environment in order to correctly describe the relaxation in an isolated nanoscopic total system.
By using projection superoperators, we present a new derivation of the quantum master equation first obtained by the authors in Phys. Rev. E 68, 066112 (2003). We show that this equation describes the dynamics of a subsystem weakly interacting with an environment of finite heat capacity and initially described by a microcanonical distribution. After applying the rotating wave approximation to the equation, we show that the subsystem dynamics preserves the energy of the total system (subsystem plus environment) and tends towards an equilibrium state which corresponds to equipartition inside the energy shell of the total system. For infinite heat capacity environments, this equation reduces to the Redfield master equation for a subsystem interacting with a thermostat. These results should be of particular interest to describe relaxation and decoherence in nanosystems where the environment can have a finite number of degrees of freedom and the equivalence between the microcanonical and the canonical ensembles is thus not always guaranteed.
In this thesis, we investigate the emergence of kinetic processes in finite quantum systems. We first generalize the Redfield theory to describe the dynamics of a small quantum system weakly interacting with an environment of finite heat capacity. We then study in detail the spin-GORM model, a model made of a two-level system interacting with a random matrix environment. By doing this, we verify our new theory and find a critical size of the environment over which kinetic processes occur. We finally study the emergence of a diffusive transport process, on a finite tight-binding subsystem interacting with a fast environment, when the size of subsystem exceeds a critical value.
The conditions under which quantum-classical Liouville dynamics may be reduced to a master equation are investigated. Systems that can be partitioned into a quantum-classical subsystem interacting with a classical bath are considered. Starting with an exact non-Markovian equation for the diagonal elements of the density matrix, an evolution equation for the subsystem density matrix is derived. One contribution to this equation contains the bath average of a memory kernel that accounts for all coherences in the system. It is shown to be a rapidly decaying function, motivating a Markovian approximation on this term in the evolution equation. The resulting subsystem density matrix equation is still non-Markovian due to the fact that bath degrees of freedom have been projected out of the dynamics. Provided the computation of nonequilibrium average values or correlation functions is considered, the non-Markovian character of this equation can be removed by lifting the equation into the full phase space of the system. This leads to a trajectory description of the dynamics where each fictitious trajectory accounts for decoherence due to the bath degrees of freedom. The results are illustrated by computations of the rate constant of a model nonadiabatic chemical reaction.
Exact and approximate master equations were derived by the projection operator method for the reduced statistical operator of a multi-level quantum system with finite number N of quantum eigenstates interacting with arbitrary external classical fields and dissipative environment simultaneously. It was shown that the structure of these equations can be simplified significantly if the free Hamiltonian driven dynamics of an arbitrary quantum multi-level system under the influence of the external driving fields as well as its Markovian and non-Markovian evolution, stipulated by the interaction with the environment, are described in terms of the SU(N) algebra representation. As a consequence, efficient numerical methods can be developed and employed to analyze these master equations for real problems in various fields of theoretical and applied physics. It was also shown that literally the same master equations hold not only for the reduced density operator but also for arbitrary nonequilibrium multi-time correlation functions as well under the only assumption that the system and the environment are uncorrelated at some initial moment of time. A calculational scheme was proposed to account for these lost correlations in a regular perturbative way, thus providing additional computable terms to the correspondent master equations for the correlation functions.