This cumulative thesis presents new advances in the field of non-Markovian dynamics of open quantum systems based on the formally exact and non-perturbative stochastic Liouville-von Neumann (SLN) framework. More specifically, it presents a general platform to dynamically describe the complete, out-of-equilibrium operation of quantum thermal devices in all temperature and damping ranges and for arbitrary driving frequencies or strengths. Such an approach is urgently required due to the current experimental progress with realizations based on trapped ions, NV-centers in diamond, or superconducting circuits. By providing a comprehensive picture of a quantum Otto engine, the relevance of the thermal coupling work is revealed, an ingredient in the energy balance which has been basically neglected so far and which becomes increasingly relevant in the quantum regime. The thesis further solves crucial issues in dealing with numerical complexity that is inherent to the probabilistic SLN approach in the paradigmatic case of discrete few-level systems in contact with an Ohmic environment. It provides numerically exact benchmark data which is needed to generalize a related, numerically efficient technique for heat transport across open quantum chains to nonlinear systems that show rectification.
This cumulative thesis presents new advances in the field of non-Markovian dynamics of open quantum systems based on the formally exact and non-perturbative stochastic Liouville-von Neumann (SLN) framework. More specifically, it presents a general platform to dynamically describe the complete, out-of-equilibrium operation of quantum thermal devices in all temperature and damping ranges and for arbitrary driving frequencies or strengths. Such an approach is urgently required due to the current experimental progress with realizations based on trapped ions, NV-centers in diamond, or superconducting circuits. By providing a comprehensive picture of a quantum Otto engine, the relevance of the thermal coupling work is revealed, an ingredient in the energy balance which has been basically neglected so far and which becomes increasingly relevant in the quantum regime. The thesis further solves crucial issues in dealing with numerical complexity that is inherent to the probabilistic SLN approach in the paradigmatic case of discrete few-level systems in contact with an Ohmic environment. It provides numerically exact benchmark data which is needed to generalize a related, numerically efficient technique for heat transport across open quantum chains to nonlinear systems that show rectification.
The non-Markovian dynamics of open quantum systems is still a challenging task, particularly in the nonperturbative regime at low temperatures. While the stochastic Liouville--von Neumann equation (SLN) provides a formally exact tool to tackle this problem for both discrete and continuous degrees of freedom, its performance deteriorates for long times due to an inherently nonunitary propagator. Here we present a scheme that combines the SLN with projector operator techniques based on finite dephasing times, gaining substantial improvements in terms of memory storage and statistics. The approach allows for systematic convergence and is applicable in regions of parameter space where perturbative methods fail, up to the long-time domain. Findings are applied to the coherent and incoherent quantum dynamics of two- and three-level systems. In the long-time domain sequential and superexchange transfer rates are extracted and compared to perturbative predictions.
Abstract Real quantum heat engines lack the separation of time and length scales that is characteristic for classical engines. They must be understood as open quantum systems in non-equilibrium with time-controlled coupling to thermal reservoirs as integral part. Here, we present a systematic approach to describe a broad class of engines and protocols beyond conventional weak coupling treatments starting from a microscopic modeling. For the four stroke Otto engine the full dynamical range down to low temperatures is explored and the crucial role of the work associated with the coupling/de-coupling to/from reservoirs as an integral part in the energy balance is revealed. Quantum correlations turn out to be instrumental to enhance the efficiency which opens new ways for optimal control techniques.
All fields of physics - be it nuclear, atomic and molecular, solid state, or optical - offer examples of systems which are strongly influenced by the environment of the actual system under investigation. The scope of what is called "the environment" may vary, i.e., how far from the system of interest an interaction between the two does persist. Typically, however, it is much larger than the open system itself. Hence, a fully quantum mechanical treatment of the combined system without approximations and without limitations of the type of system is currently out of reach. With the single assumption of the environment to consist of an internally thermalized set of infinitely many harmonic oscillators, the seminal work of Stockburger and Grabert [Chem. Phys., 268:249-256, 2001] introduced an open system description that captures the environmental influence by means of a stochastic driving of the reduced system. The resulting stochastic Liouville-von Neumann equation describes the full non-Markovian dynamics without explicit memory but instead accounts for it implicitly through the correlations of the complex-valued noise forces. The present thesis provides a first application of the Stockburger-Grabert stochastic Liouville-von Neumann equation to the computation of the dynamics of anharmonic, continuous open systems. In particular, it is demonstrated that trajectory based propagators allow for the construction of a numerically stable propagation scheme. With this approach it becomes possible to achieve the tremendous increase of the noise sample count necessary to stochastically converge the results when investigating such systems with continuous variables. After a test against available analytic results for the dissipative harmonic oscillator, the approach is subsequently applied to the analysis of two different realistic, physical systems. As a first example, the dynamics of a dissipative molecular oscillator is investigated. Long time propagation - until thermalization is reached - is shown to be possible with the presented approach. The properties of the thermalized density are determined and they are ascertained to be independent of the system's initial state. Furthermore, the dependence on the bath's temperature and coupling strength is analyzed and it is demonstrated how a change of the bath parameters can be used to tune the system from the dissociative to the bound regime. A second investigation is conducted for a dissipative tunneling scenario in which a wave packet impinges on a barrier. The dependence of the transmission probability on the initial state's kinetic energy as well as the bath's temperature and coupling strength is computed. For both systems, a comparison with the high-temperature Markovian quantum Brownian limit is performed. The importance of a full non-Markovian treatment is demonstrated as deviations are shown to exist between the two descriptions both in the low temperature cases where they are expected and in some of the high temperature cases where their appearance might not be anticipated as easily.:1 Introduction. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 2 Theory of Open Quantum Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13 2.1 Influence Functional Formalism . . . . . . . . . . . . . . . . . . . . . . . . . 14 2.2 Quantum Brownian Limit . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18 2.3 Stochastic Unraveling of the Influence Functional . . . . . . . . . . . . . . . 20 2.4 Improved Statistics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23 2.4.1 Modified Dynamic Response . . . . . . . . . . . . . . . . . . . . . . . 23 2.4.2 Guide Trajectory Transformation . . . . . . . . . . . . . . . . . . . . 24 2.5 Obtaining Properly Correlated Stochastic Samples from Filtered White Noise 24 3 Unified Stochastic Trajectory Propagation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27 3.1 Semiclassical Brownian Motion . . . . . . . . . . . . . . . . . . . . . . . . . 28 3.1.1 Guide Trajectory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30 3.1.2 Real Coherent State Center Coordinates . . . . . . . . . . . . . . . . 31 3.1.3 Propagation Scheme Including Stochastic Forces . . . . . . . . . . . 32 3.2 Stochastic Bohmian Mechanics with Complex Action . . . . . . . . . . . . . 33 3.2.1 Hydrodynamic Formulation of Bohmian Mechanics . . . . . . . . . . 33 3.2.2 Bohmian Mechanics with Complex Action . . . . . . . . . . . . . . . 34 3.2.3 Stochastic BOMCA Trajectories . . . . . . . . . . . . . . . . . . . . 38 3.3 Noise Distribution Preserving Removal of Adverse Samples . . . . . . . . . . 39 4 Dissipative Harmonic Oscillator. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41 4.1 Reservoir Specification . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41 4.2 Harmonic Oscillator Analytic Expectation Values . . . . . . . . . . . . . . . 42 4.2.1 Ohmic Bath . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42 4.2.2 Drude Regularized Bath . . . . . . . . . . . . . . . . . . . . . . . . . 43 4.3 Sampling Strategies and Analytic Comparison . . . . . . . . . . . . . . . . . 44 4.4 Limits of the Markovian Approximation . . . . . . . . . . . . . . . . . . . . 45 5 Dissipative Vibrational Dynamics of Diatomics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 49 5.1 Molecular Morse Potential . . . . . . . . . . . . . . . . . . . . . . . . . . . . 49 5.2 Anharmonic Phenomena . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 51 5.3 Transient Non-Markovian Effects . . . . . . . . . . . . . . . . . . . . . . . . 53 5.4 Trapping by Dissipation and Thermalization . . . . . . . . . . . . . . . . . . 53 6 Tunneling with Dissipation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57 6.1 Eckart Barrier Scattering . . . . . . . . . . . . . . . . . . . . . . . . . . . . 58 6.2 Dissipative Tunneling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59 6.3 Investigation of Markovianity . . . . . . . . . . . . . . . . . . . . . . . . . . 61 7 Summary and Outlook . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65 Appendix A Conventions for Constants, Reservoir Kernels, and Influence Phases 69 Appendix B Stochastic Calculus. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71 B.1 Stochastic Differential Equations . . . . . . . . . . . . . . . . . . . . . . . . 71 B.2 Position Verlet Scheme . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 72 B.3 Runge-Kutta Fourth Order Scheme . . . . . . . . . . . . . . . . . . . . . . . 73 Appendix CMorse Oscillator Expectation Values . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75 Appendix DPrerequisites of a Successful Stochastic Propagation . . . . . . . . . . . . . . 79 D.1 Hubbard-Stratonovich Transformation . . . . . . . . . . . . . . . . . . . . . 79 D.2 Kernels of the Reservoir . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82 D.2.1 Quadratic Cutoff . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 82 D.2.2 Quartic Cutoff . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86 D.2.3 Strictly Ohmic Reservoir . . . . . . . . . . . . . . . . . . . . . . . . . 89 D.3 Guide Trajectory Integration . . . . . . . . . . . . . . . . . . . . . . . . . . 90 D.3.1 Quadratic Cutoff . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90 D.3.2 Quartic Cutoff . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 91 D.3.3 Strictly Ohmic Reservoir . . . . . . . . . . . . . . . . . . . . . . . . . 92 D.4 Computation of Matrix Elements and Expectation Values . . . . . . . . . . 92 Bibliography . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97
Quantum thermodynamics (QT) is an emerging field of research that aims to investigate how the laws of thermodynamics and quantum mechanics merge together in small quantum systems.With advances at the necessary technology to control and measure those small physical systems this field has acquired even more importance, not only in the sense that it can be tested, which is a good thing for basic research, but that new applications could be implemented at these scales, so a better comprehension of the limitations imposed by quantum thermodynamics turns out to be of crucial importance for these goals, which forces theoreticians to produce experimentally relevant versions of these new concepts.Another important aspect present at those systems is that part of them work in a regime where its constituents are described by non-thermal states, and in particular non-thermal steady states, which brings to light a different thermodynamic description, usually called steady-state thermodynamics, therefore one of the goals that we are willing to achieve with this thesis is to give an introduction to QT of systems out-of-equilibrium.One of the related subtopics that physicists deal with in QT and the one that we will be focusing on this work are the use of non-thermal stationary states to build heat engines in the quantum domain, and the analyses of the features that this new regime could possibly allow, like the use of quantum resources as a way to overcome classical limitations imposed on its performance, like to attain efficiencies higher than Carnot's or operate in certain regimes unattainable using only classical resources.Therefore, in order to clarify the underlying physics of those systems in a non-thermal regime, any experimentally well suited content is more than welcome.So keeping that in mind we devised an experimentally relevant thermodynamic cycle for a transmon qubit WS interacting with a non-thermal environment composed by two subsystems, an externally excited cavity and a classical heat bath with temperature T. The WS undergoes a non-conventional cycle (different from Otto, Carnot, etc.) through a succession of non-thermal stationary states obtained by slowly varying its bare frequency and the amplitude of the field applied on the cavity.The efficiency of this engine obtains a maximum value up to 47% in the regime of operation used.We also wanted to look for the role played by the different types of coherences, present at the WS, on the behavior of the engine and its efficiency.By different types of coherence we mean the so called modes of coherence, whose definition is based on how they respond to symmetry transformations.We did that for the trivial case of the qubit, that only contains the modes 1 and -1, and that has shown to be extremely important for the efficiency of the machine.The same procedure was repeated for a 3-level system WS.The modes 1 and -1 was again very important, not only to the absolute value of the engine's efficiency but to the regime of operation of the machine.The additional modes, 2 and -2, had a negative impact on the efficiency, reducing its absolute value.This result appears to show some evidences that quantumness won't necessarily bring improvements to the operation of those machines.
Abstract We study the performance of a quantum Otto cycle using a harmonic work medium and undergoing collisional dynamics with finite-size reservoirs. We span the dynamical regimes of the work strokes from strongly non-adiabatic to quasi-static conditions, and address the effects that non-Markovianity of the open-system dynamics of the work medium can have on the efficiency of the thermal machine. While such efficiency never surpasses the classical upper bound valid for finite-time stochastic engines, the behaviour of the engine shows clear-cut effects induced by both the finiteness of the evolution time, and the memory-bearing character of the system-environment evolution.
Quantum systems are inherently open to their environment and thus they evolve under the influence of dissipation, decoherence and driving from external fields. This poses a significant theoretical challenge: how to track the dynamics of the system of interest while tracing out environmental degrees of freedom. Markovian master equations offer a longstanding solution to this problem, where under a series of assumptions the reduced density matrix of the system can be obtained. These flexible approaches provide a conceptually and numerically simple framework for describing complex many-body systems. However, the assumptions enforced by Markovian master equations create a gap in the availability of generic, simple, and analytical techniques capable of treating open quantum systems beyond the regimes of standard Markovian master equations. In this thesis, we introduce three studies addressing three regimes that are inaccessible to standard Markovian master equations and investigate their consequences in quantum thermodynamics-inspired applications. We begin by developing a Markovian embedding technique to tackle non-Markovian dynamics induced by the long correlation times of a qubit coupled to a structured environment. Subsequently, we propose an "effective" Hamiltonian theory enabling the study of equilibrium properties of strong coupling to a thermal reservoir through a dressed version of the Gibbs state. This framework can also be applied to address problems of equilibration, transport, quantum thermal machines, and quantum dynamics. Lastly, we showcase the importance of including non-secular terms in the quantum master equation, which results in a drastic separation of timescales leading to rich metastable dynamics. We apply this quantum master equation approach to temperature sensing in a nonequilibrium setting offering an alternative to standard equilibrium probes. Overall, this thesis contributes novel theoretical techniques for tackling open quantum systems beyond standard approximations with applications in quantum thermodynamics.