Novel algorithms for electronic structure based molecular dynamics with linear system-size scaling

Die vorliegende Arbeit behandelt die Entwicklung und Verbesserung von linear skalierenden Algorithmen für Elektronenstruktur basierte Molekulardynamik. Molekulardynamik ist eine Methode zur Computersimulation des komplexen Zusammenspiels zwischen Atomen und Molekülen bei endlicher Temperatur. Ein entscheidender Vorteil dieser Methode ist ihre hohe Genauigkeit und Vorhersagekraft. Allerdings verhindert der Rechenaufwand, welcher grundsätzlich kubisch mit der Anzahl der Atome skaliert, die Anwendung auf große Systeme und lange Zeitskalen. Ausgehend von einem neuen Formalismus, basierend auf dem großkanonischen Potential und einer Faktorisierung der Dichtematrix, wird die Diagonalisierung der entsprechenden Hamiltonmatrix vermieden. Dieser nutzt aus, dass die Hamilton- und die Dichtematrix aufgrund von Lokalisierung dünn besetzt sind. Das reduziert den Rechenaufwand so, dass er linear mit der Systemgröße skaliert. Um seine Effizienz zu demonstrieren, wird der daraus entstehende Algorithmus auf ein System mit flüssigem Methan angewandt, das extremem Druck (etwa 100 GPa) und extremer Temperatur (2000 - 8000 K) ausgesetzt ist. In der Simulation dissoziiert Methan bei Temperaturen oberhalb von 4000 K. Die Bildung von sp²-gebundenem polymerischen Kohlenstoff wird beobachtet. Die Simulationen liefern keinen Hinweis auf die Entstehung von Diamant und wirken sich daher auf die bisherigen Planetenmodelle von Neptun und Uranus aus. Da das Umgehen der Diagonalisierung der Hamiltonmatrix die Inversion von Matrizen mit sich bringt, wird zusätzlich das Problem behandelt, eine (inverse) p-te Wurzel einer gegebenen Matrix zu berechnen. Dies resultiert in einer neuen Formel für symmetrisch positiv definite Matrizen. Sie verallgemeinert die Newton-Schulz Iteration, Altmans Formel für beschränkte und nicht singuläre Operatoren und Newtons Methode zur Berechnung von Nullstellen von Funktionen. Der Nachweis wird erbracht, dass die Konvergenzordnung immer mindestens quadratisch ist und adaptives Anpassen eines Parameters q in allen Fällen zu besseren Ergebnissen führt.

A fractional linear system view of the fractional brownian motion

Nonlinear Dynamics, Vol. 38

An Extension of Estimation of Domain of Attraction for Fractional Order Linear System Subject to Saturation Control

This paper employs the Lyapunov direct method for the stability analysis of fractional order linear systems subject to input saturation. A new stability condition based on saturation function is adopted for estimating the domain of attraction via ellipsoid approach. To further improve this estimation, the auxiliary feedback is also supported by the concept of stability region. The advantages of the proposed method are twofold: (1) it is straightforward to handle the problem both in analysis and design because of using Lyapunov method, (2) the estimation leads to less conservative results. A numerical example illustrates the feasibility of the proposed method.

Monte Carlo numerical treatment of large linear algebra problems

In this paper we deal with performance analysis of Monte Carlo algorithm for large linear algebra problems. We consider applicability and efficiency of the Markov chain Monte Carlo for large problems, i.e., problems involving matrices with a number of non-zero elements ranging between one million and one billion. We are concentrating on analysis of the almost Optimal Monte Carlo (MAO) algorithm for evaluating bilinear forms of matrix powers since they form the so-called Krylov subspaces. Results are presented comparing the performance of the Robust and Non-robust Monte Carlo algorithms. The algorithms are tested on large dense matrices as well as on large unstructured sparse matrices.

Model selection approaches for non-linear system identification: a review

The identification of non-linear systems using only observed finite datasets has become a mature research area over the last two decades. A class of linear-in-the-parameter models with universal approximation capabilities have been intensively studied and widely used due to the availability of many linear-learning algorithms and their inherent convergence conditions. This article presents a systematic overview of basic research on model selection approaches for linear-in-the-parameter models. One of the fundamental problems in non-linear system identification is to find the minimal model with the best model generalisation performance from observational data only. The important concepts in achieving good model generalisation used in various non-linear system-identification algorithms are first reviewed, including Bayesian parameter regularisation and models selective criteria based on the cross validation and experimental design. A significant advance in machine learning has been the development of the support vector machine as a means for identifying kernel models based on the structural risk minimisation principle. The developments on the convex optimisation-based model construction algorithms including the support vector regression algorithms are outlined. Input selection algorithms and on-line system identification algorithms are also included in this review. Finally, some industrial applications of non-linear models are discussed.

Fractional order and non-linear system identification algorithms for biomedical applications

We discuss the modelling of dielectric responses of amorphous biological samples. Such samples are commonly encountered in impedance spectroscopy studies as well as in UV, IR, optical and THz transient spectroscopy experiments and in pump-probe studies. In many occasions, the samples may display quenched absorption bands. A systems identification framework may be developed to provide parsimonious representations of such responses. To achieve this, it is appropriate to augment the standard models found in the identification literature to incorporate fractional order dynamics. Extensions of models using the forward shift operator, state space models as well as their non-linear Hammerstein-Wiener counterpart models are highlighted. We also discuss the need to extend the theory of electromagnetically excited networks which can account for fractional order behaviour in the non-linear regime by incorporating nonlinear elements to account for the observed non-linearities. The proposed approach leads to the development of a range of new chemometrics tools for biomedical data analysis and classification.

Linear system solvers for parallel computers /

Includes bibliographical references.

The linear system of short hand : by which one half of the words of any discourse may each be fully expressed by a single stroke of the pen ... /

Mode of access: Internet.

Optimization Problem in a Class of Linear System. Application to Multiple Drug Administration

2000 Mathematics Subject Classification: 62H15, 62P10.

Balancing Energy and Performance in Dense Linear System Solvers for Hybrid ARM+GPU platforms

The high performance computing community has traditionally focused uniquely on the reduction of execution time, though in the last years, the optimization of energy consumption has become a main issue. A reduction of energy usage without a degradation of performance requires the adoption of energy-efficient hardware platforms accompanied by the development of energy-aware algorithms and computational kernels. The solution of linear systems is a key operation for many scientific and engineering problems. Its relevance has motivated an important amount of work, and consequently, it is possible to find high performance solvers for a wide variety of hardware platforms. In this work, we aim to develop a high performance and energy-efficient linear system solver. In particular, we develop two solvers for a low-power CPU-GPU platform, the NVIDIA Jetson TK1. These solvers implement the Gauss-Huard algorithm yielding an efficient usage of the target hardware as well as an efficient memory access. The experimental evaluation shows that the novel proposal reports important savings in both time and energy-consumption when compared with the state-of-the-art solvers of the platform.

Wiener-System subspace identification for mobile wireless mm-wave networks

We discuss the feasibility of wireless terahertz communications links deployed in a metropolitan area and model the large-scale fading of such channels. The model takes into account reception through direct line of sight, ground and wall reflection, as well as diffraction around a corner. The movement of the receiver is modeled by an autonomous dynamic linear system in state space, whereas the geometric relations involved in the attenuation and multipath propagation of the electric field are described by a static nonlinear mapping. A subspace algorithm in conjunction with polynomial regression is used to identify a single-output Wiener model from time-domain measurements of the field intensity when the receiver motion is simulated using a constant angular speed and an exponentially decaying radius. The identification procedure is validated by using the model to perform q-step ahead predictions. The sensitivity of the algorithm to small-scale fading, detector noise, and atmospheric changes are discussed. The performance of the algorithm is tested in the diffraction zone assuming a range of emitter frequencies (2, 38, 60, 100, 140, and 400 GHz). Extensions of the simulation results to situations where a more complicated trajectory describes the motion of the receiver are also implemented, providing information on the performance of the algorithm under a worst case scenario. Finally, a sensitivity analysis to model parameters for the identified Wiener system is proposed.

MIMO Wiener model identification for large scale fading of wireless mobile communications links

The large scale fading of wireless mobile communications links is modelled assuming the mobile receiver motion is described by a dynamic linear system in state-space. The geometric relations involved in the attenuation and multi-path propagation of the electric field are described by a static non-linear mapping. A Wiener system subspace identification algorithm in conjunction with polynomial regression is used to identify a model from time-domain estimates of the field intensity assuming a multitude of emitters and an antenna array at the receiver end.

On the dynamic behaviour of a nonlinear system weakly connected to a linear single degree-of-freedom system

This paper discusses the dynamic behaviour of a nonlinear two degree-of-freedom system consisting of a harmonically excited linear oscillator weakly connected to a nonlinear attachment that behaves as a hardening Duffing oscillator. A system which behaves in this way could be a shaker (linear system) driving a nonlinear isolator. The mass of the nonlinear system is taken to be much less than that in the linear system and thus the nonlinear system has little effect on the dynamics of the linear system. Of particular interest is the situation when the linear natural frequency of the nonlinear system is less than the natural frequency of the linear system such that the frequency response curve of the nonlinear system bends to higher frequencies and thus interacts with the resonance frequency of the linear system. It is shown that for some values of the system parameters a complicated frequency response curve for the nonlinear system can occur; closed detached curves can appear as a part of the overall amplitude-frequency response. The reason why these detached curves appear is presented and approximate analytical expressions for the jump-up and jump-down frequencies of the system under investigation are given.

A gradient-enhanced large-deformation continuum damage model for fibre-reinforced materials

A non-local gradient-based damage formulation within a geometrically non-linear setting is presented. The hyperelastic constitutive response at local material point level is governed by a strain energy which is additively composed of an isotropic matrix and of an anisotropic fibre-reinforced material, respectively. The inelastic constitutive response is governed by a scalar [1–d]-type damage formulation, where only the anisotropic elastic part is assumed to be affected by the damage. Following the concept in Dimitrijević and Hackl [28], the local free energy function is enhanced by a gradient-term. This term essentially contains the gradient of the non-local damage variable which, itself, is introduced as an additional independent variable. In order to guarantee the equivalence between the local and non-local damage variable, a penalisation term is incorporated within the free energy function. Based on the principle of minimum total potential energy, a coupled system of Euler–Lagrange equations, i.e., the balance of linear momentum and the balance of the non-local damage field, is obtained and solved in weak form. The resulting coupled, highly non-linear system of equations is symmetric and can conveniently be solved by a standard incremental-iterative Newton–Raphson-type solution scheme. Several three-dimensional displacement- and force-driven boundary value problems—partially motivated by biomechanical application—highlight the mesh-objective characteristics and constitutive properties of the model and illustratively underline the capabilities of the formulation proposed

Distributed non-cooperative robust economic predictive control for dynamically coupled linear systems.

In this thesis, a tube-based Distributed Economic Predictive Control (DEPC) scheme is presented for a group of dynamically coupled linear subsystems. These subsystems are components of a large scale system and control inputs are computed based on optimizing a local economic objective. Each subsystem is interacting with its neighbors by sending its future reference trajectory, at each sampling time. It solves a local optimization problem in parallel, based on the received future reference trajectories of the other subsystems. To ensure recursive feasibility and a performance bound, each subsystem is constrained to not deviate too much from its communicated reference trajectory. This difference between the plan trajectory and the communicated one is interpreted as a disturbance on the local level. Then, to ensure the satisfaction of both state and input constraints, they are tightened by considering explicitly the effect of these local disturbances. The proposed approach averages over all possible disturbances, handles tightened state and input constraints, while satisfies the compatibility constraints to guarantee that the actual trajectory lies within a certain bound in the neighborhood of the reference one. Each subsystem is optimizing a local arbitrary economic objective function in parallel while considering a local terminal constraint to guarantee recursive feasibility. In this framework, economic performance guarantees for a tube-based distributed predictive control (DPC) scheme are developed rigorously. It is presented that the closed-loop nominal subsystem has a robust average performance bound locally which is no worse than that of a local robust steady state. Since a robust algorithm is applying on the states of the real (with disturbances) subsystems, this bound can be interpreted as an average performance result for the real closed-loop system. To this end, we present our outcomes on local and global performance, illustrated by a numerical example.