Structure of Defective Crystals at Finite Temperatures: A Quasi-Harmonic Lattice Dynamics Approach

In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a quasiharmonic lattice dynamics approach to approximate the free energy. Finally, the defect structure at a finite temperature is obtained by minimizing the approximate Helmholtz free energy. For higher temperatures we take the relaxed configuration at a lower temperature as the reference configuration. This method can be used to semi-analytically study the structure of defects at low but non-zero temperatures, where molecular dynamics cannot be used. As an example, we obtain the finite temperature structure of two 180^o domain walls in a 2-D lattice of interacting dipoles. We dynamically relax both the position and polarization vectors. In particular, we show that increasing temperature the domain wall thicknesses increase

Optimal Control and Synchronization of Dynamic Ensemble Systems

Ensemble control involves the manipulation of an uncountably infinite collection of structurally identical or similar dynamical systems, which are indexed by a parameter set, by applying a common control without using feedback. This subject is motivated by compelling problems in quantum control, sensorless robotic manipulation, and neural engineering, which involve ensembles of linear, bilinear, or nonlinear oscillating systems, for which analytical control laws are infeasible or absent. The focus of this dissertation is on novel analytical paradigms and constructive control design methods for practical ensemble control problems. The first result is a computational method %based on the singular value decomposition (SVD) for the synthesis of minimum-norm ensemble controls for time-varying linear systems. This method is extended to iterative techniques to accommodate bounds on the control amplitude, and to synthesize ensemble controls for bilinear systems. Example ensemble systems include harmonic oscillators, quantum transport, and quantum spin transfers on the Bloch system. To move towards the control of complex ensembles of nonlinear oscillators, which occur in neuroscience, circadian biology, electrochemistry, and many other fields, ideas from synchronization engineering are incorporated. The focus is placed on the phenomenon of entrainment, which refers to the dynamic synchronization of an oscillating system to a periodic input. Phase coordinate transformation, formal averaging, and the calculus of variations are used to derive minimum energy and minimum mean time controls that entrain ensembles of non-interacting oscillators to a harmonic or subharmonic target frequency. In addition, a novel technique for taking advantage of nonlinearity and heterogeneity to establish desired dynamical structures in collections of inhomogeneous rhythmic systems is derived

Kinetic Intersections as a Source of Information on Rate Coefficients

C

Sparse representations and quadratic approximations in path integral techniques for stochastic response analysis of diverse systems/structures

Uncertainty propagation in engineering mechanics and dynamics is a highly challenging problem that requires development of analytical/numerical techniques for determining the stochastic response of complex engineering systems. In this regard, although Monte Carlo simulation (MCS) has been the most versatile technique for addressing the above problem, it can become computationally daunting when faced with high-dimensional systems or with computing very low probability events. Thus, there is a demand for pursuing more computationally efficient methodologies. Recently, a Wiener path integral (WPI) technique, whose origins can be found in theoretical physics, has been developed in the field of engineering dynamics for determining the response transition probability density function (PDF) of nonlinear oscillators subject to non-white, non-Gaussian and non-stationary excitation processes. In the present work, the Wiener path integral technique is enhanced, extended and generalized with respect to three main aspects; namely, versatility, computational efficiency and accuracy. Specifically, the need for increasingly sophisticated modeling of excitations has led recently to the utilization of fractional calculus, which can be construed as a generalization of classical calculus. Motivated by the above developments, the WPI technique is extended herein to account for stochastic excitations modeled via fractional-order filters. To this aim, relying on a variational formulation and on the most probable path approximation yields a deterministic fractional boundary value problem to be solved numerically for obtaining the oscillator joint response PDF. Further, appropriate multi-dimensional bases are constructed for approximating, in a computationally efficient manner, the non-stationary joint response PDF. In this regard, two distinct approaches are pursued. The first employs expansions based on Kronecker products of bases (e.g., wavelets), while the second utilizes representations based on positive definite functions. Next, the localization capabilities of the WPI technique are exploited for determining PDF points in the joint space-time domain to be used for evaluating the expansion coefficients at a relatively low computational cost. Subsequently, compressive sampling procedures are employed in conjunction with group sparsity concepts and appropriate optimization algorithms for decreasing even further the associated computational cost. It is shown that the herein developed enhancement renders the technique capable of treating readily relatively high-dimensional stochastic systems. More importantly, it is shown that this enhancement in computational efficiency becomes more prevalent as the number of stochastic dimensions increases; thus, rendering the herein proposed sparse representation approach indispensable, especially for high-dimensional systems. Next, a quadratic approximation of the WPI is developed for enhancing the accuracy degree of the technique. Concisely, following a functional series expansion, higher-order terms are accounted for, which is equivalent to considering not only the most probable path but also fluctuations around it. These fluctuations are incorporated into a state-dependent factor by which the exponential part of each PDF value is multiplied. This localization of the state-dependent factor yields superior accuracy as compared to the standard most probable path WPI approximation where the factor is constant and state-invariant. An additional advantage relates to efficient structural reliability assessment, and in particular, to direct estimation of low probability events (e.g., failure probabilities), without possessing the complete transition PDF. Overall, the developments in this thesis render the WPI technique a potent tool for determining, in a reliable manner and with a minimal computational cost, the stochastic response of nonlinear oscillators subject to an extended range of excitation processes. Several numerical examples, pertaining to both nonlinear dynamical systems subject to external excitations and to a special class of engineering mechanics problems with stochastic media properties, are considered for demonstrating the reliability of the developed techniques. In all cases, the degree of accuracy and the computational efficiency exhibited are assessed by comparisons with pertinent MCS data

Stochastic response determination and spectral identification of complex dynamic structural systems

Uncertainty propagation in engineering mechanics and dynamics is a highly challenging problem that requires development of analytical/numerical techniques for determining the stochastic response of complex engineering systems. In this regard, although Monte Carlo simulation (MCS) has been the most versatile technique for addressing the above problem, it can become computationally daunting when faced with high-dimensional systems or with computing very low probability events. Thus, there is a demand for pursuing more computationally efficient methodologies. Further, most structural systems are likely to exhibit nonlinear and time-varying behavior when subjected to extreme events such as severe earthquake, wind and sea wave excitations. In such cases, a reliable identification approach is behavior and for assessing its reliability. Current work addresses two research themes in the field of stochastic engineering dynamics related to the above challenges. In the first part of the dissertation, the recently developedWiener Path Integral (WPI) technique for determining the joint response probability density function (PDF) of nonlinear systems subject to Gaussian white noise excitation is generalized herein to account for non-white, non-Gaussian, and non-stationary excitation processes. Specifically, modeling the excitation process as the output of a filter equation with Gaussian white noise as its input, it is possible to define an augmented response vector process to be considered in the WPI solution technique. A significant advantage relates to the fact that the technique is still applicable even for arbitrary excitation power spectrum forms. In such cases, it is shown that the use of a filter approximation facilitates the implementation of the WPI technique in a straightforward manner, without compromising its accuracy necessarily. Further, in addition to dynamical systems subject to stochastic excitation, the technique can also account for a special class of engineering mechanics problems where the media properties are modeled as non-Gaussian and non-homogeneous stochastic fields. Several numerical examples pertaining to both single- and multi-degree-of freedom systems are considered, including a marine structural system exposed to flow-induced non-white excitation, as well as a beam with a non-Gaussian and non-homogeneous Young’s modulus. Comparisons with MCS data demonstrate the accuracy of the technique. In the second part of the dissertation, a novel multiple-input/single-output (MISO) system identification technique is developed for parameter identification of nonlinear time-variant multi-degree-of-freedom oscillators with fractional derivative terms subject to incomplete non-stationary data. The technique utilizes a representation of the nonlinear restoring forces as a set of parallel linear subsystems. In this regard, the oscillator is transformed into an equivalent MISO system in the wavelet domain. Next, a recently developed L1-norm minimization procedure based on compressive sampling theory is applied for determining the wavelet coefficients of the available incomplete non-stationary input-output (excitation-response) data. Finally, these wavelet coefficients are utilized to determine appropriately defined time- and frequency-dependent wavelet based frequency response functions and related oscillator parameters. A nonlinear time-variant system with fractional derivative elements is used as a numerical example to demonstrate the reliability of the technique even in cases of noise corrupted and incomplete data

Multiscale Models for Light-Driven Processes

Multiscale models combining quantum mechanical and classical descriptions are a very popular strategy to simulate properties and processes of complex systems. Many alternative formulations have been developed, and they are now available in all of the most widely used quantum chemistry packages. Their application to the study of light-driven processes, however, is more recent, and some methodological and numerical problems have yet to be solved. This is especially the case for the polarizable formulation of these models, the recent advances in which we review here. Specifically, we identify and describe the most important specificities that the polarizable formulation introduces into both the simulation of excited-state dynamics and the modeling of excitation energy and electron transfer processes

Foundations and Applications of Entanglement Renormalization

Understanding the collective behavior of a quantum many-body system, a system composed of a large number of interacting microscopic degrees of freedom, is a key aspect in many areas of contemporary physics. However, as a direct consequence of the difficultly of the so-called many-body problem, many exotic quantum phenomena involving extended systems, such as high temperature superconductivity, remain not well understood on a theoretical level. Entanglement renormalization is a recently proposed numerical method for the simulation of many-body systems which draws together ideas from the renormalization group and from the field of quantum information. By taking due care of the quantum entanglement of a system, entanglement renormalization has the potential to go beyond the limitations of previous numerical methods and to provide new insight to quantum collective phenomena. This thesis comprises a significant portion of the research development of ER following its initial proposal. This includes exploratory studies with ER in simple systems of free particles, the development of the optimisation algorithms associated to ER, and the early applications of ER in the study of quantum critical phenomena and frustrated spin systems.Comment: PhD thesis submitted to the University of Queensland in Jan 2010. Contains elements from: arXiv:0707.1454, arXiv:0710.0692, arXiv:0801.2449, arXiv:0810.0580, arXiv:0811.0879, arXiv:0904.3383. 174 pages, 56 figure

Symmetry and Complexity

Symmetry and complexity are the focus of a selection of outstanding papers, ranging from pure Mathematics and Physics to Computer Science and Engineering applications. This collection is based around fundamental problems arising from different fields, but all of them have the same task, i.e. breaking the complexity by the symmetry. In particular, in this Issue, there is an interesting paper dealing with circular multilevel systems in the frequency domain, where the analysis in the frequency domain gives a simple view of the system. Searching for symmetry in fractional oscillators or the analysis of symmetrical nanotubes are also some important contributions to this Special Issue. More papers, dealing with intelligent prognostics of degradation trajectories for rotating machinery in engineering applications or the analysis of Laplacian spectra for categorical product networks, show how this subject is interdisciplinary, i.e. ranging from theory to applications. In particular, the papers by Lee, based on the dynamics of trapped solitary waves for special differential equations, demonstrate how theory can help us to handle a practical problem. In this collection of papers, although encompassing various different fields, particular attention has been paid to the common task wherein the complexity is being broken by the search for symmetry

Reduced Density-Matrix Approach to Strong Matter-Photon Interaction

We present a first-principles approach to electronic many-body systems strongly coupled to cavity modes in terms of matter-photon one-body reduced density matrices. The theory is fundamentally non-perturbative and thus captures not only the effects of correlated electronic systems but accounts also for strong interactions between matter and photon degrees of freedom. We do so by introducing a higher-dimensional auxiliary system that maps the coupled fermion-boson system to a dressed fermionic problem. This reformulation allows us to overcome many fundamental challenges of density-matrix theory in the context of coupled fermion-boson systems and we can employ conventional reduced density-matrix functional theory developed for purely fermionic systems. We provide results for one-dimensional model systems in real space and show that simple density-matrix approximations are accurate from the weak to the deep-strong coupling regime. This justifies the application of our method to systems that are too complex for exact calculations and we present first results, which show that the influence of the photon field depends sensitively on the details of the electronic structure.Comment: 52 pages, 26 figures, plus supporting information of 24 page