Magnetoresistance oscillations in multilayer systems: Triple quantum wells

Magnetoresistance of two-dimensional electron systems with several occupied subbands oscillates owing to periodic modulation of the probability of intersubband transitions by the quantizing magnetic field. In addition to previous investigations of these magnetointersubband (MIS) oscillations in two-subband systems, we report on both experimental and theoretical studies of such a phenomenon in three-subband systems realized in triple quantum wells. We show that the presence of more than two subbands leads to a qualitatively different MIS oscillation picture, described as a superposition of several oscillating contributions. Under a continuous microwave irradiation, the magnetoresistance of triple-well systems exhibits an interference of MIS oscillations and microwave-induced resistance oscillations. The theory explaining these phenomena is presented in the general form, valid for an arbitrary number of subbands. A comparison of theory and experiment allows us to extract temperature dependence of quantum lifetime of electrons and to confirm the applicability of the inelastic mechanism of microwave photoresistance for the description of magnetotransport in multilayer systems.

Approximation to density functional theory for the calculation of band gaps of semiconductors

The local-density approximation (LDA) together with the half occupation (transitionstate) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite system, it has been very difficult to find a way to half ionize because the hole tends to be infinitely extended (a Bloch wave). The answer to this problem lies in the LDA formalism itself. One proves that the half occupation is equivalent to introducing the hole self-energy (electrostatic and exchange correlation) into the Schrodinger equation. The argument then becomes simple: The eigenvalue minus the self-energy has to be minimized because the atom has a minimal energy. Then one simply proves that the hole is localized, not infinitely extended, because it must have maximal self-energy. Then one also arrives at an equation similar to the self- interaction correction equation, but corrected for the removal of just 1/2 electron. Applied to the calculation of band gaps and effective masses, we use the self- energy calculated in atoms and attain a precision similar to that of GW, but with the great advantage that it requires no more computational effort than standard LDA.

Adiabatic intramolecular movements for water systems

An effective treatment of the intramolecular degrees of freedom is presented for water, where these modes are decoupled from the intermolecular ones, ""adiabatically"" allowing these coordinates to be positioned at their local minimum of the potential energy surface. We perform ab initio Monte Carlo simulations with the configurational energies obtained via density functional theory. We study a water dimer as a prototype system, and even in this simple case the intramolecular relaxations are very important to properly describe properties such as the dipole moment. We show that rigid simulations do not correctly sample the phase space, resulting in an average dipole moment smaller than the one obtained with the adiabatic model, which is closer to the experimental result. (c) 2008 American Institute of Physics.

Conservation laws, integrability, and transport in one-dimensional quantum systems

In integrable one-dimensional quantum systems an infinite set of local conserved quantities exists which can prevent a current from decaying completely. For cases like the spin current in the XXZ model at zero magnetic field or the charge current in the attractive Hubbard model at half filling, however, the current operator does not have overlap with any of the local conserved quantities. We show that in these situations transport at finite temperatures is dominated by a diffusive contribution with the Drude weight being either small or even zero. For the XXZ model we discuss in detail the relation between our results, the phenomenological theory of spin diffusion, and measurements of the spin-lattice relaxation rate in spin chain compounds. Furthermore, we study the Haldane-Shastry model where a conserved spin current exists.

Finite-size corrections to entanglement in quantum critical systems

We analyze the finite-size corrections to entanglement in quantum critical systems. By using conformal symmetry and density functional theory, we discuss the structure of the finite-size contributions to a general measure of ground state entanglement, which are ruled by the central charge of the underlying conformal field theory. More generally, we show that all conformal towers formed by an infinite number of excited states (as the size of the system L -> infinity) exhibit a unique pattern of entanglement, which differ only at leading order (1/L)(2). In this case, entanglement is also shown to obey a universal structure, given by the anomalous dimensions of the primary operators of the theory. As an illustration, we discuss the behavior of pairwise entanglement for the eigenspectrum of the spin-1/2 XXZ chain with an arbitrary length L for both periodic and twisted boundary conditions.

Entanglement in spatially inhomogeneous many-fermion systems

We investigate entanglement of strongly interacting fermions in spatially inhomogeneous environments. To quantify entanglement in the presence of spatial inhomogeneity, we propose a local-density approximation (LDA) to the entanglement entropy, and a nested LDA scheme to evaluate the entanglement entropy on inhomogeneous density profiles. These ideas are applied to models of electrons in superlattice structures with different modulation patterns, electrons in a metallic wire in the presence of impurities, and phase-separated states in harmonically confined many-fermion systems, such as electrons in quantum dots and atoms in optical traps. We find that the entanglement entropy of inhomogeneous systems is strikingly different from that of homogeneous systems.

Spin gaps and spin-flip energies in density-functional theory

Energy gaps are crucial aspects of the electronic structure of finite and extended systems. Whereas much is known about how to define and calculate charge gaps in density-functional theory (DFT), and about the relation between these gaps and derivative discontinuities of the exchange-correlation functional, much less is known about spin gaps. In this paper we give density-functional definitions of spin-conserving gaps, spin-flip gaps and the spin stiffness in terms of many-body energies and in terms of single-particle (Kohn-Sham) energies. Our definitions are as analogous as possible to those commonly made in the charge case, but important differences between spin and charge gaps emerge already on the single-particle level because unlike the fundamental charge gap spin gaps involve excited-state energies. Kohn-Sham and many-body spin gaps are predicted to differ, and the difference is related to derivative discontinuities that are similar to, but distinct from, those usually considered in the case of charge gaps. Both ensemble DFT and time-dependent DFT (TDDFT) can be used to calculate these spin discontinuities from a suitable functional. We illustrate our findings by evaluating our definitions for the Lithium atom, for which we calculate spin gaps and spin discontinuities by making use of near-exact Kohn-Sham eigenvalues and, independently, from the single-pole approximation to TDDFT. The many-body corrections to the Kohn-Sham spin gaps are found to be negative, i.e., single-particle calculations tend to overestimate spin gaps while they underestimate charge gaps.

Reverse engineering in many-body quantum physics: Correspondence between many-body systems and effective single-particle equations

The mapping, exact or approximate, of a many-body problem onto an effective single-body problem is one of the most widely used conceptual and computational tools of physics. Here, we propose and investigate the inverse map of effective approximate single-particle equations onto the corresponding many-particle system. This approach allows us to understand which interacting system a given single-particle approximation is actually describing, and how far this is from the original physical many-body system. We illustrate the resulting reverse engineering process by means of the Kohn-Sham equations of density-functional theory. In this application, our procedure sheds light on the nonlocality of the density-potential mapping of density-functional theory, and on the self-interaction error inherent in approximate density functionals.

Density functional theory investigation of 3d, 4d, and 5d 13-atom metal clusters

The knowledge of the atomic structure of clusters composed by few atoms is a basic prerequisite to obtain insights into the mechanisms that determine their chemical and physical properties as a function of diameter, shape, surface termination, as well as to understand the mechanism of bulk formation. Due to the wide use of metal systems in our modern life, the accurate determination of the properties of 3d, 4d, and 5d metal clusters poses a huge problem for nanoscience. In this work, we report a density functional theory study of the atomic structure, binding energies, effective coordination numbers, average bond lengths, and magnetic properties of the 3d, 4d, and 5d metal (30 elements) clusters containing 13 atoms, M(13). First, a set of lowest-energy local minimum structures (as supported by vibrational analysis) were obtained by combining high-temperature first- principles molecular-dynamics simulation, structure crossover, and the selection of five well-known M(13) structures. Several new lower energy configurations were identified, e. g., Pd(13), W(13), Pt(13), etc., and previous known structures were confirmed by our calculations. Furthermore, the following trends were identified: (i) compact icosahedral-like forms at the beginning of each metal series, more opened structures such as hexagonal bilayerlike and double simple-cubic layers at the middle of each metal series, and structures with an increasing effective coordination number occur for large d states occupation. (ii) For Au(13), we found that spin-orbit coupling favors the three-dimensional (3D) structures, i.e., a 3D structure is about 0.10 eV lower in energy than the lowest energy known two-dimensional configuration. (iii) The magnetic exchange interactions play an important role for particular systems such as Fe, Cr, and Mn. (iv) The analysis of the binding energy and average bond lengths show a paraboliclike shape as a function of the occupation of the d states and hence, most of the properties can be explained by the chemistry picture of occupation of the bonding and antibonding states.

H(infinity) filtering for rectangular discrete-time descriptor systems

This paper deals with the H(infinity) recursive estimation problem for general rectangular time-variant descriptor systems in discrete time. Riccati-equation based recursions for filtered and predicted estimates are developed based on a data fitting approach and game theory. In this approach, the nature determines a state sequence seeking to maximize the estimation cost, whereas the estimator tries to find an estimate that brings the estimation cost to a minimum. A solution exists for a specified gamma-level if the resulting cost is positive. In order to present some computational alternatives to the H(infinity) filters developed, they are rewritten in information form along with the respective array algorithms. (C) 2009 Elsevier Ltd. All rights reserved.

SYNCHRONIZATION OF A CLASS OF SECOND-ORDER NONLINEAR SYSTEMS

The asymptotic behavior of a class of coupled second-order nonlinear dynamical systems is studied in this paper. Using very mild assumptions on the vector-field, conditions on the coupling parameters that guarantee synchronization are provided. The proposed result does not require solutions to be ultimately bounded in order to prove synchronization, therefore it can be used to study coupled systems that do not globally synchronize, including synchronization of unbounded solutions. In this case, estimates of the synchronization region are obtained. Synchronization of two-coupled nonlinear pendulums and two-coupled Duffing systems are studied to illustrate the application of the proposed theory.

Experimental results on the nonlinear H(infinity) control via quasi-LPV representation and game theory for wheeled mobile robots

In this paper, nonlinear dynamic equations of a wheeled mobile robot are described in the state-space form where the parameters are part of the state (angular velocities of the wheels). This representation, known as quasi-linear parameter varying, is useful for control designs based on nonlinear H(infinity) approaches. Two nonlinear H(infinity) controllers that guarantee induced L(2)-norm, between input (disturbances) and output signals, bounded by an attenuation level gamma, are used to control a wheeled mobile robot. These controllers are solved via linear matrix inequalities and algebraic Riccati equation. Experimental results are presented, with a comparative study among these robust control strategies and the standard computed torque, plus proportional-derivative, controller.

Enhanced aeroelastic energy harvesting by exploiting combined nonlinearities: theory and experiment

Converting aeroelastic vibrations into electricity for low power generation has received growing attention over the past few years. In addition to potential applications for aerospace structures, the goal is to develop alternative and scalable configurations for wind energy harvesting to use in wireless electronic systems. This paper presents modeling and experiments of aeroelastic energy harvesting using piezoelectric transduction with a focus on exploiting combined nonlinearities. An airfoil with plunge and pitch degrees of freedom (DOF) is investigated. Piezoelectric coupling is introduced to the plunge DOF while nonlinearities are introduced through the pitch DOF. A state-space model is presented and employed for the simulations of the piezoaeroelastic generator. A two-state approximation to Theodorsen aerodynamics is used in order to determine the unsteady aerodynamic loads. Three case studies are presented. First the interaction between piezoelectric power generation and linear aeroelastic behavior of a typical section is investigated for a set of resistive loads. Model predictions are compared to experimental data obtained from the wind tunnel tests at the flutter boundary. In the second case study, free play nonlinearity is added to the pitch DOF and it is shown that nonlinear limit-cycle oscillations can be obtained not only above but also below the linear flutter speed. The experimental results are successfully predicted by the model simulations. Finally, the combination of cubic hardening stiffness and free play nonlinearities is considered in the pitch DOF. The nonlinear piezoaeroelastic response is investigated for different values of the nonlinear-to-linear stiffness ratio. The free play nonlinearity reduces the cut-in speed while the hardening stiffness helps in obtaining persistent oscillations of acceptable amplitude over a wider range of airflow speeds. Such nonlinearities can be introduced to aeroelastic energy harvesters (exploiting piezoelectric or other transduction mechanisms) for performance enhancement.

A reference business process for ecological niche modelling

Ecological niche modelling combines species occurrence points with environmental raster layers in order to obtain models for describing the probabilistic distribution of species. The process to generate an ecological niche model is complex. It requires dealing with a large amount of data, use of different software packages for data conversion, for model generation and for different types of processing and analyses, among other functionalities. A software platform that integrates all requirements under a single and seamless interface would be very helpful for users. Furthermore, since biodiversity modelling is constantly evolving, new requirements are constantly being added in terms of functions, algorithms and data formats. This evolution must be accompanied by any software intended to be used in this area. In this scenario, a Service-Oriented Architecture (SOA) is an appropriate choice for designing such systems. According to SOA best practices and methodologies, the design of a reference business process must be performed prior to the architecture definition. The purpose is to understand the complexities of the process (business process in this context refers to the ecological niche modelling problem) and to design an architecture able to offer a comprehensive solution, called a reference architecture, that can be further detailed when implementing specific systems. This paper presents a reference business process for ecological niche modelling, as part of a major work focused on the definition of a reference architecture based on SOA concepts that will be used to evolve the openModeller software package for species modelling. The basic steps that are performed while developing a model are described, highlighting important aspects, based on the knowledge of modelling experts. In order to illustrate the steps defined for the process, an experiment was developed, modelling the distribution of Ouratea spectabilis (Mart.) Engl. (Ochnaceae) using openModeller. As a consequence of the knowledge gained with this work, many desirable improvements on the modelling software packages have been identified and are presented. Also, a discussion on the potential for large-scale experimentation in ecological niche modelling is provided, highlighting opportunities for research. The results obtained are very important for those involved in the development of modelling tools and systems, for requirement analysis and to provide insight on new features and trends for this category of systems. They can also be very helpful for beginners in modelling research, who can use the process and the experiment example as a guide to this complex activity. (c) 2008 Elsevier B.V. All rights reserved.

On state representations of nonlinear implicit systems

This work considers a semi-implicit system A, that is, a pair (S, y), where S is an explicit system described by a state representation (x)over dot(t) = f(t, x(t), u(t)), where x(t) is an element of R(n) and u(t) is an element of R(m), which is subject to a set of algebraic constraints y(t) = h(t, x(t), u(t)) = 0, where y(t) is an element of R(l). An input candidate is a set of functions v = (v(1),.... v(s)), which may depend on time t, on x, and on u and its derivatives up to a Finite order. The problem of finding a (local) proper state representation (z)over dot = g(t, z, v) with input v for the implicit system Delta is studied in this article. The main result shows necessary and sufficient conditions for the solution of this problem, under mild assumptions on the class of admissible state representations of Delta. These solvability conditions rely on an integrability test that is computed from the explicit system S. The approach of this article is the infinite-dimensional differential geometric setting of Fliess, Levine, Martin, and Rouchon (1999) (`A Lie-Backlund Approach to Equivalence and Flatness of Nonlinear Systems`, IEEE Transactions on Automatic Control, 44(5), (922-937)).