Charge dynamics in half-filled Hubbard chains with finite on-site interaction

We study the charge dynamic structure factor of the one-dimensional Hubbard model with finite on-site repulsion U at half-filling. Numerical results from the time-dependent density matrix renormalization group are analyzed by comparison with the exact spectrum of the model. The evolution of the line shape as a function of U is explained in terms of a relative transfer of spectral weight between the two-holon continuum that dominates in the limit U -> infinity and a subset of the two-holon-two-spinon continuum that reconstructs the electron-hole continuum in the limit U -> 0. Power-law singularities along boundary lines of the spectrum are described by effective impurity models that are explicitly invariant under spin and eta-spin SU(2) rotations. The Mott-Hubbard metal-insulator transition is reflected in a discontinuous change of the exponents of edge singularities at U = 0. The sharp feature observed in the spectrum for momenta near the zone boundary is attributed to a van Hove singularity that persists as a consequence of integrability.

Gauge and integrable theories in loop spaces

We propose an integral formulation of the equations of motion of a large class of field theories which leads in a quite natural and direct way to the construction of conservation laws. The approach is based on generalized non-abelian Stokes theorems for p-form connections, and its appropriate mathematical language is that of loop spaces. The equations of motion are written as the equality of a hyper-volume ordered integral to a hyper-surface ordered integral on the border of that hyper-volume. The approach applies to integrable field theories in (1 + 1) dimensions, Chern-Simons theories in (2 + 1) dimensions, and non-abelian gauge theories in (2 + 1) and (3 + 1) dimensions. The results presented in this paper are relevant for the understanding of global properties of those theories. As a special byproduct we solve a long standing problem in (3 + 1)-dimensional Yang-Mills theory, namely the construction of conserved charges, valid for any solution, which are invariant under arbitrary gauge transformations. (C) 2012 Elsevier B.V. All rights reserved.

Quantum hydrodynamic models for semiconductors with and without collisions

In dieser Arbeit werden Quantum-Hydrodynamische (QHD) Modelle betrachtet, die ihren Einsatz besonders in der Modellierung von Halbleiterbauteilen finden. Das QHD Modell besteht aus den Erhaltungsgleichungen für die Teilchendichte, das Momentum und die Energiedichte, inklusive der Quanten-Korrekturen durch das Bohmsche Potential. Zu Beginn wird eine Übersicht über die bekannten Ergebnisse der QHD Modelle unter Vernachlässigung von Kollisionseffekten gegeben, die aus ein­em Schrödinger-System für den gemischten-Zustand oder aus der Wigner-Glei­chung hergeleitet werden können. Nach der Reformulierung der eindimensionalen QHD Gleichungen mit linearem Potential als stationäre Schrö­din­ger-Gleichung werden die semianalytischen Fassungen der QHD Gleichungen für die Gleichspannungs-Kurve betrachtet. Weiterhin werden die viskosen Stabilisierungen des QHD Modells be­rück­sich­tigt, sowie die von Gardner vorgeschlagene numerische Viskosität für das {sf upwind} Finite-Differenzen Schema berechnet. Im Weiteren wird das viskose QHD Modell aus der Wigner-Glei­chung mit Fokker-Planck Kollisions-Ope­ra­tor hergeleitet. Dieses Modell enthält die physikalische Viskosität, die durch den Kollision-Operator eingeführt wird. Die Existenz der Lösungen (mit strikt positiver Teilchendichte) für das isotherme, stationäre, eindimensionale, viskose Modell für allgemeine Daten und nichthomogene Randbedingungen wird gezeigt. Die dafür notwendigen Abschätzungen hängen von der Viskosität ab und erlauben daher den Grenzübergang zum nicht-viskosen Fall nicht. Numerische Simulationen der Resonanz-Tunneldiode modelliert mit dem nichtisothermen, stationären, eindimensionalen, viskosen QHD Modell zeigen den Einfluss der Viskosität auf die Lösung. Unter Verwendung des von Degond und Ringhofer entwickelten Quanten-Entropie-Minimierungs-Verfahren werden die allgemeinen QHD-Gleichungen aus der Wigner-Boltzmann-Gleichung mit dem BGK-Kollisions-Operator hergeleitet. Die Herleitung basiert auf der vorsichtige Entwicklung des Quanten-Max­well­ians in Potenzen der skalierten Plankschen Konstante. Das so erhaltene Modell enthält auch vertex-Terme und dispersive Terme für die Ge­schwin­dig­keit. Dadurch bleibt die Gleichspannungs-Kurve für die Re­so­nanz-Tunnel­diode unter Verwendung des allgemeinen QHD Modells in einer Dimension numerisch erhalten. Die Ergebnisse zeigen, dass der dispersive Ge­schwin­dig­keits-Term die Lösung des Systems stabilisiert.

Light Transport in PT-invariant Photonic Structures with Hidden Symmetries

We introduce a recursive bosonic quantization technique for generating classical PT photonic structures that possess hidden symmetries and higher order exceptional points. We study light transport in these geometries and we demonstrate that perfect state transfer is possible only for certain initial conditions. Moreover, we show that for the same propagation direction, left and right coherent transports are not symmetric with field amplitudes following two different trajectories. A general scheme for identifying the conservation laws in such PT-symmetric photonic networks is also presented.

Computer simulation of glioma growth and morphology.

Despite major advances in the study of glioma, the quantitative links between intra-tumor molecular/cellular properties, clinically observable properties such as morphology, and critical tumor behaviors such as growth and invasiveness remain unclear, hampering more effective coupling of tumor physical characteristics with implications for prognosis and therapy. Although molecular biology, histopathology, and radiological imaging are employed in this endeavor, studies are severely challenged by the multitude of different physical scales involved in tumor growth, i.e., from molecular nanoscale to cell microscale and finally to tissue centimeter scale. Consequently, it is often difficult to determine the underlying dynamics across dimensions. New techniques are needed to tackle these issues. Here, we address this multi-scalar problem by employing a novel predictive three-dimensional mathematical and computational model based on first-principle equations (conservation laws of physics) that describe mathematically the diffusion of cell substrates and other processes determining tumor mass growth and invasion. The model uses conserved variables to represent known determinants of glioma behavior, e.g., cell density and oxygen concentration, as well as biological functional relationships and parameters linking phenomena at different scales whose specific forms and values are hypothesized and calculated based on in vitro and in vivo experiments and from histopathology of tissue specimens from human gliomas. This model enables correlation of glioma morphology to tumor growth by quantifying interdependence of tumor mass on the microenvironment (e.g., hypoxia, tissue disruption) and on the cellular phenotypes (e.g., mitosis and apoptosis rates, cell adhesion strength). Once functional relationships between variables and associated parameter values have been informed, e.g., from histopathology or intra-operative analysis, this model can be used for disease diagnosis/prognosis, hypothesis testing, and to guide surgery and therapy. In particular, this tool identifies and quantifies the effects of vascularization and other cell-scale glioma morphological characteristics as predictors of tumor-scale growth and invasion.

Computer simulation of glioma growth and morphology.

Despite major advances in the study of glioma, the quantitative links between intra-tumor molecular/cellular properties, clinically observable properties such as morphology, and critical tumor behaviors such as growth and invasiveness remain unclear, hampering more effective coupling of tumor physical characteristics with implications for prognosis and therapy. Although molecular biology, histopathology, and radiological imaging are employed in this endeavor, studies are severely challenged by the multitude of different physical scales involved in tumor growth, i.e., from molecular nanoscale to cell microscale and finally to tissue centimeter scale. Consequently, it is often difficult to determine the underlying dynamics across dimensions. New techniques are needed to tackle these issues. Here, we address this multi-scalar problem by employing a novel predictive three-dimensional mathematical and computational model based on first-principle equations (conservation laws of physics) that describe mathematically the diffusion of cell substrates and other processes determining tumor mass growth and invasion. The model uses conserved variables to represent known determinants of glioma behavior, e.g., cell density and oxygen concentration, as well as biological functional relationships and parameters linking phenomena at different scales whose specific forms and values are hypothesized and calculated based on in vitro and in vivo experiments and from histopathology of tissue specimens from human gliomas. This model enables correlation of glioma morphology to tumor growth by quantifying interdependence of tumor mass on the microenvironment (e.g., hypoxia, tissue disruption) and on the cellular phenotypes (e.g., mitosis and apoptosis rates, cell adhesion strength). Once functional relationships between variables and associated parameter values have been informed, e.g., from histopathology or intra-operative analysis, this model can be used for disease diagnosis/prognosis, hypothesis testing, and to guide surgery and therapy. In particular, this tool identifies and quantifies the effects of vascularization and other cell-scale glioma morphological characteristics as predictors of tumor-scale growth and invasion.

Particle and energy transport in quantum disordered and quasi-periodic chains connected to mesoscopic Fermi reservoirs

We study a model of nonequilibrium quantum transport of particles and energy in a many-body system connected to mesoscopic Fermi reservoirs (the so-called meso-reservoirs). We discuss the conservation laws of particles and energy within our setup as well as the transport properties of quasi-periodic and disordered chains.

Two-dimensional plasma expansion in a magnetic nozzle: Separation due to electron inertia

A previous axisymmetric model of the supersonic expansion of a collisionless, hot plasma in a divergent magnetic nozzle is extended here in order to include electron-inertia effects. Up to dominant order on all components of the electron velocity, electron momentum equations still reduce to three conservation laws. Electron inertia leads to outward electron separation from the magnetic streamtubes. The progressive plasma filling of the adjacent vacuum region is consistent with electron-inertia being part of finite electron Larmor radius effects, which increase downstream and eventually demagnetize the plasma. Current ambipolarity is not fulfilled and ion separation can be either outwards or inwards of magnetic streamtubes, depending on their magnetization. Electron separation penalizes slightly the plume efficiency and is larger for plasma beams injected with large pressure gradients. An alternative nonzero electron-inertia model [E. Hooper, J. Propul. Power 9, 757 (1993)] based on cold plasmas and current ambipolarity, which predicts inwards electron separation, is discussed critically. A possible competition of the gyroviscous force with electron-inertia effects is commented briefly.

Truncation error estimation in the Discontinuous Galerkin Spectral Element Method

En esta tesis, el método de estimación de error de truncación conocido como restimation ha sido extendido de esquemas de bajo orden a esquemas de alto orden. La mayoría de los trabajos en la bibliografía utilizan soluciones convergidas en mallas de distinto refinamiento para realizar la estimación. En este trabajo se utiliza una solución en una única malla con distintos órdenes polinómicos. Además, no se requiere que esta solución esté completamente convergida, resultando en el método conocido como quasi-a priori T-estimation. La aproximación quasi-a priori estima el error mientras el residuo del método iterativo no es despreciable. En este trabajo se demuestra que algunas de las hipótesis fundamentales sobre el comportamiento del error, establecidas para métodos de bajo orden, dejan de ser válidas en esquemas de alto orden, haciendo necesaria una revisión completa del comportamiento del error antes de redefinir el algoritmo. Para facilitar esta tarea, en una primera etapa se considera el método conocido como Chebyshev Collocation, limitando la aplicación a geometrías simples. La extensión al método Discontinuouos Galerkin Spectral Element Method presenta dificultades adicionales para la definición precisa y la estimación del error, debidos a la formulación débil, la discretización multidominio y la formulación discontinua. En primer lugar, el análisis se enfoca en leyes de conservación escalares para examinar la precisión de la estimación del error de truncación. Después, la validez del análisis se demuestra para las ecuaciones incompresibles y compresibles de Euler y Navier Stokes. El método de aproximación quasi-a priori r-estimation permite desacoplar las contribuciones superficiales y volumétricas del error de truncación, proveyendo información sobre la anisotropía de las soluciones así como su ratio de convergencia con el orden polinómico. Se demuestra que esta aproximación quasi-a priori produce estimaciones del error de truncación con precisión espectral. ABSTRACT In this thesis, the τ-estimation method to estimate the truncation error is extended from low order to spectral methods. While most works in the literature rely on fully time-converged solutions on grids with different spacing to perform the estimation, only one grid with different polynomial orders is used in this work. Furthermore, a non timeconverged solution is used resulting in the quasi-a priori τ-estimation method. The quasi-a priori approach estimates the error when the residual of the time-iterative method is not negligible. It is shown in this work that some of the fundamental assumptions about error tendency, well established for low order methods, are no longer valid in high order schemes, making necessary a complete revision of the error behavior before redefining the algorithm. To facilitate this task, the Chebyshev Collocation Method is considered as a first step, limiting their application to simple geometries. The extension to the Discontinuous Galerkin Spectral Element Method introduces additional features to the accurate definition and estimation of the error due to the weak formulation, multidomain discretization and the discontinuous formulation. First, the analysis focuses on scalar conservation laws to examine the accuracy of the estimation of the truncation error. Then, the validity of the analysis is shown for the incompressible and compressible Euler and Navier Stokes equations. The developed quasi-a priori τ-estimation method permits one to decouple the interfacial and the interior contributions of the truncation error in the Discontinuous Galerkin Spectral Element Method, and provides information about the anisotropy of the solution, as well as its rate of convergence in polynomial order. It is demonstrated here that this quasi-a priori approach yields a spectrally accurate estimate of the truncation error.

First-principles quantum dynamics in interacting Bose gases: I. The positive P representation

The performance of the positive P phase-space representation for exact many- body quantum dynamics is investigated. Gases of interacting bosons are considered, where the full quantum equations to simulate are of a Gross-Pitaevskii form with added Gaussian noise. This method gives tractable simulations of many-body systems because the number of variables scales linearly with the spatial lattice size. An expression for the useful simulation time is obtained, and checked in numerical simulations. The dynamics of first-, second- and third-order spatial correlations are calculated for a uniform interacting 1D Bose gas subjected to a change in scattering length. Propagation of correlations is seen. A comparison is made with other recent methods. The positive P method is particularly well suited to open systems as no conservation laws are hard-wired into the calculation. It also differs from most other recent approaches in that there is no truncation of any kind.

Concurrent multiscale modelling of atomistic and hydrodynamic processes in liquids

Fluctuations of liquids at the scales where the hydrodynamic and atomistic descriptions overlap are considered. The importance of these fluctuations for atomistic motions is discussed and examples of their accurate modelling with a multi-space-time-scale fluctuating hydrodynamics scheme are provided. To resolve microscopic details of liquid systems, including biomolecular solutions, together with macroscopic fluctuations in space-time, a novel hybrid atomistic-fluctuating hydrodynamics approach is introduced. For a smooth transition between the atomistic and continuum representations, an analogy with two-phase hydrodynamics is used that leads to a strict preservation of macroscopic mass and momentum conservation laws. Examples of numerical implementation of the new hybrid approach for the multiscale simulation of liquid argon in equilibrium conditions are provided. © 2014 The Author(s) Published by the Royal Society.

Nonlinear Waves: An Introduction

This book deals with equations of mathematical physics as the different modifications of the KdV equation, the Camassa-Holm type equations, several modifications of Burger's equation, the Hunter-Saxton equation, conservation laws equations and others. The equations originate from physics but are proposed here for their investigation via purely mathematical methods in the frames of university courses. More precisely, we propose classification theorems for the traveling wave solutions for a sufficiently large class of third order nonlinear PDE when the corresponding profiles develop different kind of singularities (cusps, peaks), existence and uniqueness results, etc. The orbital stability of the periodic solutions of traveling type for mKdV equations are also studied. Of great interest too is the interaction of peakon type solutions of the Camassa-Holm equation and the solvability of the classical and generalized Cauchy problem for the Hunter-Saxton equation. The Riemann problem for special systems of conservation laws and the corresponding -shocks are also considered. As it concerns numerical methods we apply the CNN approach. The book is addressed to a broader audience including graduate students, Ph.D. students, mathematicians, physicist, engineers and specialists in the domain of PDE.

A hybrid molecular dynamics/fluctuating hydrodynamics method for modelling liquids at multiple scales in space and time

A new 3D implementation of a hybrid model based on the analogy with two-phase hydrodynamics has been developed for the simulation of liquids at microscale. The idea of the method is to smoothly combine the atomistic description in the molecular dynamics zone with the Landau-Lifshitz fluctuating hydrodynamics representation in the rest of the system in the framework of macroscopic conservation laws through the use of a single "zoom-in" user-defined function s that has the meaning of a partial concentration in the two-phase analogy model. In comparison with our previous works, the implementation has been extended to full 3D simulations for a range of atomistic models in GROMACS from argon to water in equilibrium conditions with a constant or a spatially variable function s. Preliminary results of simulating the diffusion of a small peptide in water are also reported.

Thermalized polarization dynamics of a discrete optical-waveguide system with four-wave mixing

Statistical mechanics of two coupled vector fields is studied in the tight-binding model that describes propagation of polarized light in discrete waveguides in the presence of the four-wave mixing. The energy and power conservation laws enable the formulation of the equilibrium properties of the polarization state in terms of the Gibbs measure with positive temperature. The transition line T=∞ is established beyond which the discrete vector solitons are created. Also in the limit of the large nonlinearity an analytical expression for the distribution of Stokes parameters is obtained, which is found to be dependent only on the statistical properties of the initial polarization state and not on the strength of nonlinearity. The evolution of the system to the final equilibrium state is shown to pass through the intermediate stage when the energy exchange between the waveguides is still negligible. The distribution of the Stokes parameters in this regime has a complex multimodal structure strongly dependent on the nonlinear coupling coefficients and the initial conditions.

Reaproveitamento de condensado e vapor flash em uma planta têxtil com ênfase no setor de acabamento

This study focused object a steam generation system, steam distribution and condensate return a textile plant located in Rio Grande do Norte. The work was based on the following objectives: Knowing the use of saturated water vapor in the dyeing and finishing processes in a textile plant; To study the various aspects of a steam distribution system to identify the ways in which energy losses occur; Obtain quantitative information of the main loss in steam generation system and steam distribution and to measure the losses, water and steam system; Using the flash steam as a means of cost reduction. For it was made use of the calculation of financial gains made in their respective improvements. As a database for the development of working registers are used in industrial processes, data from utility systems, laboratory data analysis and on-line analyzers, covering the period 2013. Using the principles set conservation laws mass and energy, those data showed that the loss of water and energy in the steam system are significant and that the environmental and economic gains to be obtained with improvement actions are quite significant. Based on the data and results suggest that future studies deem the continuity approach to steam generation systems, distribution and mainly condensate return.