Multicomponent quantum systems in strong interaction with their environment are receiving increasing attention due to their importance in a variety of contexts, ranging from solid state quantum information processing to the quantum dynamics of biomolecular aggregates. Unfortunately, these systems are difficult to simulate as the system-bath interactions cannot be treated perturbatively and standard approaches are invalid or inefficient. Here we combine the time-dependent density matrix renormalization group with techniques from the theory of orthogonal polynomials to provide an efficient method for simulating open quantum systems, including spin-boson models and their generalizations to multicomponent systems.
Multicomponent quantum systems in strong interaction with their environment are receiving increasing attention due to their importance in a variety of contexts, ranging from solid state quantum information processing to the quantum dynamics of biomolecular aggregates. Unfortunately, these systems are difficult to simulate as the system-bath interactions cannot be treated perturbatively and standard approaches are invalid or inefficient. Here we combine the time-dependent density matrix renormalization group with techniques from the theory of orthogonal polynomials to provide an efficient method for simulating open quantum systems, including spin-boson models and their generalizations to multicomponent systems.
Multi-component quantum systems that interact strongly with their environments are difficult to simulate numerically. This challenge is approached by introducing the numerically exact Time Evolving Density Matrix with Orthogonal Polynomial Algorithm (TEDOPA). The application of this algorithm allows for the efficient simulation of open quantum system dynamics, including spin-boson models and generalizations of it to multi-component systems. In this thesis, TEDOPA is introduced and applied to pigment-protein complexes that play a key role in the photosynthetic process and that have been studied extensively in the last years. Further methodical and numerical improvements of TEDOPA are developed, resulting in major speed-ups for certain parameter regimes.
Classical non-perturbative simulations of open quantum systems' dynamics face several scalability problems, namely, exponential scaling of the computational effort as a function of either the time length of the simulation or the size of the open system. In this work, we propose the use of the Time Evolving Density operator with Orthogonal Polynomials Algorithm (TEDOPA) on a quantum computer, which we term as Quantum TEDOPA (Q-TEDOPA), to simulate non-perturbative dynamics of open quantum systems linearly coupled to a bosonic environment (continuous phonon bath). By performing a change of basis of the Hamiltonian, the TEDOPA yields a chain of harmonic oscillators with only local nearest-neighbour interactions, making this algorithm suitable for implementation on quantum devices with limited qubit connectivity such as superconducting quantum processors. We analyse in detail the implementation of the TEDOPA on a quantum device and show that exponential scalings of computational resources can potentially be avoided for time-evolution simulations of the systems considered in this work. We applied the proposed method to the simulation of the exciton transport between two light-harvesting molecules in the regime of moderate coupling strength to a non-Markovian harmonic oscillator environment on an IBMQ device. Applications of the Q-TEDOPA span problems which can not be solved by perturbation techniques belonging to different areas, such as the dynamics of quantum biological systems and strongly correlated condensed matter systems.
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.
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.
All systems are open to an essentially uncontrollable environment that acts as a source of decoherence and dissipation. In some cases the environment's only effect is to add a weak relaxation mechanism and thus can be ignored for short timescales. In others, however, the presence of the environment can fundamentally alter the behavior of the system. Such is the case in mesoscopic superconductors where the environment can stabilize superconductivity and in spin-boson systems where the environment induces a localization transition. Likewise, in technological applications we are often interested in systems operating far from equilibrium. Here the environment might act as a particle reservoir or strong driving force. In all these examples, we need accurate methods to describe the influence of the environment on the system and to solve for the resulting dynamics or equilibrium states. In this thesis, we develop computational and conceptual approaches to efficiently simulate quantum systems in contact with an environment. Our starting point is the use of numerical renormalization techniques. Thus, we restrict our attention to one-dimensional lattices or small quantum systems coupled to an environment. We have developed several complementary algorithms: a superoperator renormalization algorithm for simulating real-time Markovian dynamics and for calculating states in thermal equilibrium; a blocking algorithm for simulating integro-differential equations with long-time memory; and a tensor network algorithm for branched lattices, which can be used to simulate strongly dissipative systems. Further, we provide support for an idea that to generically and accurately simulate the real-time dynamics of strongly dissipative systems, one has to include all or part of the environment within the simulation. In addition, we discuss applications and open questions.
It is challenging to simulate open quantum systems that are connected to a reservoir through multiple channels. For example, vibrations may induce fluctuations in both energy gaps and electronic couplings, which represent two independent channels of system-bath couplings. Systems of this kind are ubiquitous in the processes of excited state radiationless decay. Combined with density matrix renormalization group (DMRG) and matrix product states (MPS) methods, we develop an interaction-picture chain mapping strategy for vibrational reservoirs to simulate the dynamics of these open systems, resulting in time-dependent spatially local system-bath couplings in the chain-mapped Hamiltonian. This transformation causes the entanglement generated by the system-bath interactions to be restricted within a narrow frequency window of vibrational modes, enabling efficient DMRG/MPS dynamical simulations. We demonstrate the utility of this approach by simulating singlet fission dynamics using a generalized spin-boson Hamiltonian with both diagonal and off-diagonal system-bath couplings. This approach generalizes an earlier interaction-picture chain mapping scheme, allowing for efficient and exact simulation of systems with multi-channel system-bath couplings using matrix product states, which may further our understanding of nonlocal exciton-phonon couplings in exciton transport and the non-Condon effect in energy and electron transfer.