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InTech eBooks

Unitary Approaches to Dissipative Quantum Dynamics

Matteo Bonfanti, Rocco Martinazzo

Published Aug 24, 2016• 2 citations
Publisher

Abstract

We describe in detail a general system–bath strategy for investigating the quantum behavior of small systems interacting with complex environments. In this approach, a simplified heat bath is used as a surrogate for realistic environments, and explicit, unitary quantum simulations of the “universe” (the system plus the bath) are performed by means of high-dimensional wave-packet techniques. In this chapter, we describe the underlying Hamiltonians and the related reduced dynamical descriptions, show how to recast real-world problems into this form, introduce some of the methods currently used to deal with high-dimensional quantum dynamics, and present the results of this strategy when applied to numerous problems of physicochemical interest.

DOI
10.5772/62686

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We describe in detail a general system–bath strategy for investigating the quantum behavior of small systems interacting with complex environments. In this approach, a simplified heat bath is used as a surrogate for realistic environments, and explicit, unitary quantum simulations of the “universe” (the system plus the bath) are performed by means of high-dimensional wave-packet techniques. In this chapter, we describe the underlying Hamiltonians and the related reduced dynamical descriptions, show how to recast real-world problems into this form, introduce some of the methods currently used to deal with high-dimensional quantum dynamics, and present the results of this strategy when applied to numerous problems of physicochemical interest.
Modeling the dynamics of a quantum system coupled to a dissipative environment becomes particularly challenging when the system's dimensionality is too high to permit the computation of its eigenstates. This problem is addressed by introducing an eigenstate-free formalism, where the open quantum system is represented as a mixture of high-dimensional, time-dependent wave packets governed by coupled Schrödinger equations, while the environment is described by a multi-component quantum master equation. An efficient computational implementation of this formalism is presented, employing a variational mixed Gaussian/multiconfigurational time-dependent Hartree (G-MCTDH) ansatz for the wave packets and propagating the environment dynamics via hierarchical equations, truncated at the first or second level of the hierarchy. The effectiveness of the proposed methodology is demonstrated on a 61-dimensional model of phonon-driven vibrational relaxation of an adsorbate. G-MCTDH calculations on 4- and 10-dimensional reduced models, combined with truncated hierarchical equations for the mean fields, nearly quantitatively replicate the full-dimensional quantum dynamical results on vibrational relaxation while significantly reducing the computational time. This approach thus offers a promising quantum dynamical method for modeling complex system-bath interactions, where a large number of degrees of freedom must be explicitly considered.
Classical Brownian motion has well been investigated since the pioneering work of Einstein, which inspired mathematicians to lay the theoretical foundation of stochastic processes. A stochastic formulation for quantum dynamics of dissipative systems described by the system-plus-bath model has been developed and found many applications in chemical dynamics, spectroscopy, quantum transport, and other fields. This article provides a tutorial review of the stochastic formulation for quantum dissipative dynamics. The key idea is to decouple the interaction between the system and the bath by virtue of the Hubbard-Stratonovich transformation or Itô calculus so that the system and the bath are not directly entangled during evolution, rather they are correlated due to the complex white noises introduced. The influence of the bath on the system is thereby defined by an induced stochastic field, which leads to the stochastic Liouville equation for the system. The exact reduced density matrix can be calculated as the stochastic average in the presence of bath-induced fields. In general, the plain implementation of the stochastic formulation is only useful for short-time dynamics, but not efficient for long-time dynamics as the statistical errors go very fast. For linear and other specific systems, the stochastic Liouville equation is a good starting point to derive the master equation. For general systems with decomposable bath-induced processes, the hierarchical approach in the form of a set of deterministic equations of motion is derived based on the stochastic formulation and provides an effective means for simulating the dissipative dynamics. A combination of the stochastic simulation and the hierarchical approach is suggested to solve the zero-temperature dynamics of the spin-boson model. This scheme correctly describes the coherent-incoherent transition (Toulouse limit) at moderate dissipation and predicts a rate dynamics in the overdamped regime. Challenging problems such as the dynamical description of quantum phase transition (local- ization) and the numerical stability of the trace-conserving, nonlinear stochastic Liouville equation are outlined.
Abstract We introduce a new theoretical approach to dissipative quantum systems. By means of a continuous sequence of infinitesimal unitary transformations, we decouple the small quantum system that one is interested in from its thermodynamically large environment. This yields a trivial final transformed Hamiltonian. Dissipation enters through the observation that generically observables “decay” completely under these unitary transformations, i.e. are completely transformed into other terms. As a nontrivial example the spin‐boson model is discussed in some detail. For the super‐Ohmic bath we obtain a very satisfactory description of short, intermediate and long time scales at small temperatures. This can be tested from the generalized Shiba‐relation that is fulfilled within numerical errors.
In this chapter we shall deal with the quantum dynamics of an open system. By open quantum system we mean here a system which interacts with an environment (see Sec. 9.4): since we are not interested in the dynamics of the environment, we shall have to describe the evolution of the system in some “effective” way. In particular, if we consider only the evolution of the system, it will be non-unitary, and this will represent the subject of this chapter. As we know, Hamiltonian quantum dynamics is unitary and changes pure states into pure states. On the other hand, non-unitary dynamics changes an initially pure state into a mixture, which must be described by a density matrix (see Ch. 5). In the case of macroscopic systems, the coupling with the environment may be arbitrarily reduced and therefore its influence can be made correspondingly small (see Sec. 1.1). Microscopic systems, however, always couple to the environment and this coupling cannot be considered negligible. This is the reason why the quantum theory of open systems is one of the most important and fundamental chapters of quantum mechanics that, though born in quantum optics, has many implications in almost all fields of physics. The present chapter can be seen as a further development of the measurement theory (see Ch. 9), as open systems manifest a decoherent dynamics (see in particular Sec. 9.4).
Electronic structure and transport in realistically-sized systems often require an open quantum system (OQS) treatment, where the system is defined in the context of an environment. As OQS evolution is non-unitary, implementation on quantum computers -- limited to unitary operations -- is challenging. We present a general framework for OQSs where the system's d×dd \times dd×d density matrix is recast as a d2d^{2}d2 wavefunction which can be evolved by unitary transformations. This theory has two significant advantages over conventional approaches: (i) the wavefunction requires only an nnn-qubit, compared to 2n2n2n-qubit, bath for an nnn-qubit system and (ii) the purification includes dynamics of any pure-state universe. We demonstrate this method on a two-level system in a zero temperature amplitude damping channel and a two-site quantum Ising model. Quantum simulation and experimental-device results agree with classical calculations, showing promise in simulating non-unitary operations on NISQ quantum devices.