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arXiv:1507.07468 · Physical Review B

How to discretize a quantum bath for real-time evolution

Inés de Vega, Ulrich Schollwöck, F. Alexander Wolf

Published Oct 15, 2015• 94 citations
arXivHTMLPDF

Abstract

Many numerical techniques for the description of quantum systems that are coupled to a continuous bath require the discretization of the latter. To this end, a wealth of methods has been developed in the literature, which we classify as (i) direct discretization, (ii) orthogonal polynomial, and (iii) numerical optimization strategies. We recapitulate strategies (i) and (ii) to clarify their relation. For quadratic Hamiltonians, we show that (ii) is the best strategy in the sense that it gives the numerically exact time evolution up to a maximum time ${t}_{\text{max}}$, for which we give a simple expression. For nonquadratic Hamiltonians, we show that no such best strategy exists. We present numerical examples relevant to open quantum systems and strongly correlated systems, as treated by dynamical mean-field theory (DMFT).

DOI
10.1103/physrevb.92.155126

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•Jan 1, 2011•1 citation
Many numerical techniques for the description of quantum systems that are coupled to a continuous bath require the discretization of the latter. To this end, a wealth of methods has been developed in the literature, which we classify as (i) direct discretization, (ii) orthogonal polynomial, and (iii) numerical optimization strategies. We recapitulate strategies (i) and (ii) to clarify their relation. For quadratic Hamiltonians, we show that (ii) is the best strategy in the sense that it gives the numerically exact time evolution up to a maximum time tmax{t}_{\text{max}}tmax​, for which we give a simple expression. For nonquadratic Hamiltonians, we show that no such best strategy exists. We present numerical examples relevant to open quantum systems and strongly correlated systems, as treated by dynamical mean-field theory (DMFT).
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.
Two different numerically exact methods for open quantum system dynamics, the hierarchy of pure states (HOPS) method, and the multi-Davydov-Ansatz are discussed. We focus on the suitability of the underlying representations of bath correlations. While in the HOPS case the correct description of the bath correlation function (BCF) in the time domain is decisive, it turns out that a windowed Fourier transform of the BCF is an appropriate indicator of the quality of the discretization in the multi-Davydov-Ansatz. For the spin-boson model with sub-Ohmic spectral density considered here, a discretization of the spectral density based on an exponential distribution, used previously, turns out to be most favorable.
Understanding the dynamics of dissipative quantum systems, particularly beyond the weak coupling approximation, is central to various quantum applications. While numerically exact methods provide accurate solutions, they often lack the analytical insight provided by theoretical approaches. In this study, we employ the recently developed method dubbed the effective Hamiltonian theory to understand the dynamics of system-bath configurations without resorting to a perturbative description of the system-bath coupling energy. Through a combination of mapping steps and truncation, the effective Hamiltonian theory offers both analytical insights into signatures of strong couplings in open quantum systems and a straightforward path for numerical simulations. To validate the accuracy of the method, we apply it to two canonical models: a single spin immersed in a bosonic bath and two noninteracting spins in a common bath. In both cases, we study the transient regime and the steady state limit at nonzero temperature and spanning system-bath interactions from the weak to the strong regime. By comparing the results of the effective Hamiltonian theory with numerically exact simulations, we show that although the former overlooks non-Markovian features in the transient equilibration dynamics, it correctly captures non-perturbative bath-generated couplings between otherwise non-interacting spins, as observed in their synchronization dynamics and correlations. Altogether, the effective Hamiltonian theory offers a powerful approach for understanding strong coupling dynamics and thermodynamics, capturing the signatures of such interactions in both relaxation dynamics and in the steady state limit.
The description of open quantum system dynamics beyond the perturbative treatment (usually associated with Markovian master equations) is a computationally challenging task due to the unfavorable exponential scaling of memory kernels. Developed over recent decades in the context of quantum information and condensed matter, tensor networks provide both a new formalism and a toolbox for overcoming previous computational bottlenecks. This framework enables the formulation of non-perturbative, numerically exact methods for describing the dynamics of open quantum systems to controllable numerical accuracy. In this review, we present these methods and discuss their commonalities and differences to paint a comprehensive view of the field.
There is presently considerable interest in accurately simulating the evolution of open systems for which Markovian master equations fail. Examples are systems that are time dependent and/or strongly damped. A number of elegant methods have now been devised to do this, but all use a bath consisting of a continuum of harmonic oscillators. While this bath is clearly appropriate for, e.g., systems coupled to the electromagnetic field, it is not so clear that it is a good model for generic many-body systems. Here we explore a different approach to exactly simulating open systems: using a finite bath chosen to have certain key properties of thermalizing many-body systems. To explore the numerical resources required by this method to approximate an open system coupled to an infinite bath, we simulate a weakly damped system and compare to the evolution given by the relevant Markovian master equation. We obtain the Markovian evolution with reasonable accuracy by using an additional averaging procedure, and elucidate how the typicality of the bath generates the correct thermal steady state via the process of "eigenstate thermalization."
In the first part of this thesis we extensively review the general theory of open quantum systems. We introduce new approaches to describe, in a hopefully more transparent way, some aspects which are usually misleading in a broad range of the literature. In addition, we revise new concepts and methods developed in recent years that complement the general theory mainly developed in the 1970s. In the second part, we focus our attention on the so-called Markovian processes which have been described in the previous part. We study the validity of typical equations used in simple systems such as harmonic oscillators, and propose and check different strategies to describe Markovian dynamics in more complicated interacting systems. Finally we propose a counter-intuitive situation where some level of noise can be actually useful for information tasks. In the third and last part, we approach the problem of the non-Markovian description of open quantum systems. To quantify how non-Markovian an open quantum system is we introduce a computable measure and apply it to some relevant situations. We also propose a way of probing the complexity of an environment by visualizing properties of a pair of qubits embedded in it. In addition, we develop a technique based on orthogonal polynomial theory to transform a wide range of environments into simple chains of particles which can be efficiently simulated with numerical techniques.