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arXiv:1911.08026 · Frontiers in Physics

Time-Dependent Approaches to Open Quantum Systems

Masaaki Tokieda, K. Hagino

Published Feb 7, 2020• 7 citations
arXivHTMLPDF

Abstract

Couplings of a system to other degrees of freedom (that is, environmental degrees of freedom) lead to energy dissipation when the number of environmental degrees of freedom is large enough. Here we discuss quantal treatments for such energy dissipation. To this end, we discuss two different time-dependent methods. One is to introduce an effective time-dependent Hamiltonian, which leads to a classical equation of motion as a relationship among expectation values of quantum operators. We apply this method to a heavy-ion fusion reaction and discuss the role of dissipation on the penetrability of the Coulomb barrier. The other method is to start with a Hamiltonian with environmental degrees of freedom and derive an equation which the system degree of freedom obeys. For this, we present a new efficient method to solve coupled-channels equations, which can be easily applied even when the dimension of the coupled-channels equations is huge.

DOI
10.3389/fphy.2020.00008

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Couplings of a system to other degrees of freedom (that is, environmental degrees of freedom) lead to energy dissipation when the number of environmental degrees of freedom is large enough. Here we discuss quantal treatments for such energy dissipation. To this end, we discuss two different time-dependent methods. One is to introduce an effective time-dependent Hamiltonian, which leads to a classical equation of motion as a relationship among expectation values of quantum operators. We apply this method to a heavy-ion fusion reaction and discuss the role of dissipation on the penetrability of the Coulomb barrier. The other method is to start with a Hamiltonian with environmental degrees of freedom and derive an equation which the system degree of freedom obeys. For this, we present a new efficient method to solve coupled-channels equations, which can be easily applied even when the dimension of the coupled-channels equations is huge.
Chemical reactions are generally connected with energy transfer between reactands and their environment. There are different ways of taking this environment into account. The traditional system-plus-reservoir (S+R) approach couples the relevant system to a large number of environmental degrees of freedom, represented, e.g., by harmonic oscillators. However, this has the disadvantage—from a computational point of view—that a system of many coupled differential equations has to be solved due to the large number of degrees of freedom of the reservoir. The number of degrees of freedom can be drastically reduced if an effective description of the interaction between system and reservoir is applied. On the quantum mechanical level, the effect of the environment can be included, e.g., by the use of explicitly time-dependent Hamiltonians or nonlinear additions to the Schrödinger equation (SE). An advantage of the former method is the preservation of the canonical formalism and the linearity of the theory as well as the fact that its operators can be derived directly from the S+R approach. Therefore, it seems to be even more of a paradox that this method apparently violates the uncertainty principle. This violation does not occur in the nonlinear approaches but the nonlinearity seems, at first sight, to be problematic. However, it can be shown that a particular logarithmic nonlinear SE is equivalent to the approach using the time-dependent Hamiltonian and can be transformed into this. The fact that this transformation is nonunitary provides the key for the solution of the paradox and also allows one to show the equivalence of all three of the above-mentioned approaches. In investigating the classical counterpart, a noncanonical transformation is used between the dissipative physical level and the canonical formal level, which makes it even possible to transform the physical interacting system into a formal isolated system that can be treated in the conventional way. As a result, the effect of the interaction with the environment can be taken into account classically by noncanonical transformations and quantum mechanically by nonunitary transformations. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 537–547, 1999
A derivation of the equations of motion for a mixed quantum-classical system in a dissipative environment is presented. The classical environment of the quantum subsystem is taken to be composed of two parts: the first part, termed the classical subsystem, comprises those degrees of freedom that are coupled directly to the quantum subsystem, whereas the second part is a large bath that is coupled only to the classical subsystem. Projection operator methods are used to eliminate the bath degrees of freedom yielding a dissipative equation of motion for the coupled quantum and classical subsystems.
Open quantum systems have drawn attention over decades due to its applicability in the foundation of theoretical physics, e.g. statistical mechanics, quantum mechanics and condensed matter physics. The dynamics of open quantum systems has been described as separate entities from their surrounding environment that consists of a very large number of modes, somehow coupled to the mode of the system. Even though the exact solution of the dynamical behavior of the system is impossible to calculate, we obtain a tentative solution using the crucial Markov approximation. The input-output formalism of the quantum Langevin equation (QLE) has been considered as a useful tool which provides a semi-classical description of the dynamics of the system, whereas the master equation provides a complete picture of the dynamics of the system expressed in terms of density matrix. While studying the dynamics of nonlinear system/environment coupling using QLE, we see, for a small value of external field, that the steady state system field does not change much from the steady state field obtained in the absence of nonlinear dissipation. However, in a case where a stronger external field is applied, we see that the deviation becomes substantial from the solution of linear system. We also see that the nonlinear coupling introduces significant difference in the cavity fluctuation spectrum. The description, therefore, provides a potential explanation of parametric effects in terms of nonlinear dissipation phenomena associated with the nonlinear coupling. Even though the theories developed in the context of open quantum systems have proven to be powerful tools, they do not provide a satisfactory platform to be implemented on non-linear Hamiltonians. We often approximate it by linearizing over nonlinear steady state field amplitude, and therefore, the interesting effects are often overlooked. The limitation of the analytics provokes us to simulate open quantum dynamics numerically. The numerical method consists of transformation of the environmental degrees of freedom to a one-dimensional many-body chain, and the computational technique includes numerical diagonalization and renormalization process. The time-adaptive density matrix renormalisation group (t-DMRG) is known as one of the most powerful techniques for the simulation of strongly-correlated many-body quantum systems. In this thesis, along with the theoretical modeling, we implement DMRG numerical scheme for the simulation of canonical S/B model by mapping it to one-dimensional harmonic chain with nearest neighbor interactions, and use the method to investigate the dynamics of the free dissipative system. The thermalization of open quantum systems is also studied by generating minimally entangled typical thermal states (METTS) through imaginary time evolution, and real-time evolving an empty system in the presence of the thermal bath. Further, we simulate coherently driven free dissipative Kerr nonlinear system numerically using Euler's method by solving Heisenberg equation of motion and t-DMRG algorithm, and demonstrate how the numerical results are analogous to classical bistability. By comparing with analytics, we see that the DMRG numerics is analogous to the quantum-mechanical exact solution obtained by mapping the equation of motion of the density matrix of the system to a Fokker-Plank equation. The comparison between two different numerical techniques shows that the semi-classical Euler's method determines the dynamics of the system field of one among two coherent branches, whereas DMRG numerics gives the superposition of both of them. Hence, DMRG-determined time dynamics undergoes generating non-classical states. Our approach of dealing with nonlinearity represents an important contribution in the developments of technique to study the dynamical and steady-state behavior of open quantum systems, which is a fundamental aspect of quantum physics.
Solving quantum dynamics is an exponentially difficult problem. Thus, an exact numerical solution is inaccessible for any condensed matter system.\nA promising approach is to divide the system into a quantum subsystem containing degrees of freedom which are of greater interest or those which have more profound quantum character (e.g., have smaller mass) and a classical bath containing the rest of the system.\nImposing such a partition and treating the bath classically results in quantum-classical dynamics. The quantum-classical Liouville equation is a general equation in the Hilbert space of quantum degrees of freedom while it resides in the phase space of the classical degrees of freedom.\nAny numerical solution to this equation requires representation of the quantum subsystem in some basis. Solutions to this equation have been already proposed in the subsystem, adiabatic and force bases, each with its own cons and pros.\n\nIn this work, the quantum-classical equations of motion are cast in the subsystem basis and subsequently mapped to a number of fictitious harmonic oscillators.\nThe result is quantum-classical dynamics in the mapping basis which treats both quantum and classical degrees of freedom on the same footing, i.e., in phase space. Neglecting a portion of the back reaction of the quantum-subsystem to classical bath results in an expression for the time evolution of an operator (density matrix) equal to its Poisson bracket with the Hamiltonian.\nThis equation can be solved in terms of characteristics to provide a computationally tractable method for calculating quantum-classical dynamical properties. The expressions for expectation values and correlation functions in this formalism are derived.\nCalculations on spin-boson system, barrier crossing models---the so called Tully models---and the Fenna-Mathews-Olson pigments show very good agreement between the results of this method and numerical solutions to the Schrödinger equation.
The standard system-plus-reservoir approach used in the study of dissipative systems can be meaningfully generalized to a dissipative coupling involving the momentum, instead of the coordinate: the corresponding equation of motion differs from the Langevin equation, so this is called anomalous dissipation. It occurs for systems where such coupling can indeed be derived from the physical analysis of the degrees of freedom that can be treated as a dissipation bath. Starting from the influence functional corresponding to anomalous dissipation, it is shown how to derive the effective classical potential that gives the quantum thermal averages for the dissipative system in terms of classical-like calculations; the generalization to many degrees of freedom is given. The formalism is applied to a single particle in a double well and to the discrete phi(4) model. At variance with the standard case, the fluctuations of the coordinate are enhanced by anomalous dissipative coupling.
Two types of Hamiltonians are investigated which describe quantum mechanically a particle moving subject to a linear viscous force under the influence of a conservative force: the conventional explicitly time-dependent one and an alternative class of nonlinear Hamiltonians. In the latter group we propose a new form. By Ehrenfest’s theorem the expectation values of the operators of physical observables correspond to the classical quantities. For all Schrödinger equations we derive and discuss wavepacket, wave, stationary, and pseudostationary solutions of force free motion, free fall, and harmonic oscillator.