Nonlinear quantum transport in low-dimensional electronic devices

The study of transport processes in low-dimensional semiconductors requires a rigorous quantum mechanical treatment. However, a full-fledged quantum transport theory of electrons (or holes) in semiconductors of small scale, applicable in the presence of external fields of arbitrary strength, is still not available. In the literature, different approaches have been proposed, including: (a) the semiclassical Boltzmann equation, (b) perturbation theory based on Keldysh's Green functions, and (c) the Quantum Boltzmann Equation (QBE), previously derived by Van Vliet and coworkers, applicable in the realm of Kubo's Linear Response Theory (LRT). In the present work, we follow the method originally proposed by Van Vliet in LRT. The Hamiltonian in this approach is of the form: H = H°(E, B) + λV, where H0 contains the externally applied fields, and λV includes many-body interactions. This Hamiltonian differs from the LRT Hamiltonian, H = H° - AF(t) + λV, which contains the external field in the field-response part, -AF(t). For the nonlinear problem, the eigenfunctions of the system Hamiltonian, H°(E, B) , include the external fields without any limitation on strength. In Part A of this dissertation, both the diagonal and nondiagonal Master equations are obtained after applying projection operators to the von Neumann equation for the density operator in the interaction picture, and taking the Van Hove limit, (λ → 0 , t → ∞ , so that (λ2 t)n remains finite). Similarly, the many-body current operator J is obtained from the Heisenberg equation of motion. In Part B, the Quantum Boltzmann Equation is obtained in the occupation-number representation for an electron gas, interacting with phonons or impurities. On the one-body level, the current operator obtained in Part A leads to the Generalized Calecki current for electric and magnetic fields of arbitrary strength. Furthermore, in this part, the LRT results for the current and conductance are recovered in the limit of small electric fields. In Part C, we apply the above results to the study of both linear and nonlinear longitudinal magneto-conductance in quasi one-dimensional quantum wires (1D QW). We have thus been able to quantitatively explain the experimental results, recently published by C. Brick, et al., on these novel frontier-type devices.

Estudo teórico de intermediários tetraédricos acidez / basicidade e estereosseletividade enzimáticos

The present work aimed first, the theoretical study of tetrahedral intermediate stability formed from carbonyl addition reactions using the second (MP2) and third (MP3) order Møller–Plesset perturbation theory. Linear correlations between electronic energy difference of reactions with Wiberg Indexes and C-O bond lengths were obtained, and was observed that the stability of adducts formed depends directly of electronic density involved between these atoms. The knowing of electronic parameters of these structures has an important hole due to the large use on reactions that in his course forms this tetrahedral intermediate. Employing the ONIOM (B3LYP:AMBER) methodology, was evaluated the stereoselectivity of a enzymatic reaction between CAL B enzyme and a long chain ester. In this study, were obtained the electronic energies of ground state and intermediate state of transesterification rate-determing step from two possible proquirals faces Re and Si. The objective was study the enantioselectivity of CAL B and rationalizes it using quantum theory of atoms in molecules (QTAIM). A theoretical study employing inorganic compounds was performed using ab initio CBS-QB3 method aiming to find a link between thermodynamic and equilibrium involving acids and bases. The results observed showed an excellent relationship between difference in Gibbs free energy, ΔG of acid dissociation reaction and ΔG of hydrolysis reaction of the corresponding conjugate base. It was also observed, a relationship between ΔG of hydrolysis reaction of conjugate acids and their corresponding atomic radius showing that stability plays an important role in hydrolysis reactions. The importance of solvation in acid/base behavior when compared to theoretical and experimental ΔG´s also was evaluated.

Effect of dipole polarizability on positron binding by strongly polar molecules

A model for positron binding to polar molecules is considered by combining the dipole potential outside the molecule with a strongly repulsive core of a given radius. Using existing experimental data on binding energies leads to unphysically small core radii for all of the molecules studied. This suggests that electron–positron correlations neglected in the simple model play a large role in determining the binding energy. We account for these by including the polarization potential via perturbation theory and non-perturbatively. The perturbative model makes reliable predictions of binding energies for a range of polar organic molecules and hydrogen cyanide. The model also agrees with the linear dependence of the binding energies on the polarizability inferred from the experimental data (Danielson et al 2009 J. Phys. B: At. Mol. Opt. Phys. 42 235203). The effective core radii, however, remain unphysically small for most molecules. Treating molecular polarization non-perturbatively leads to physically meaningful core radii for all of the molecules studied and enables even more accurate predictions of binding energies to be made for nearly all of the molecules considered.

On (p, q) − equations with concave terms

We consider a (p, q)− equation (1 < q < p, p ≥ 2) with a parametric concave term and a (p − 1)− linear perturbation. We show that the problem have five nontrivial smooth solutions: four of constant sign and the fifth nodal. When q = 2 (i.e., (p, 2) equation) we show that the problem has six nontrivial smooth solutions, but we do not specify the sign of the sixth solution. Our approach uses variational methods, together with truncation and comparison techniques and Morse theory.

Modelagem em programação linear para resolução de jogos fuzzy intervalares

A teoria de jogos modela estratégias entre agentes (jogadores), os quais possuem recompensas ao fim do jogo conforme suas ações. O melhor par de estratégias para os jogadores constitui uma solução de equilíbrio. Porém, nem sempre se consegue estimar os dados do problema. Diante disso, os parâmetros incertos presentes em modelos de jogos são formalizados pela teoria fuzzy. Assim, a teoria fuzzy auxilia a teoria de jogos, formando jogos fuzzy. Dessa forma, parâmetros, como as recompensas, tornam-se números fuzzy. Mais ainda, quando há incerteza na representação desses números fuzzy utilizam-se os números fuzzy intervalares. Então, neste trabalho modelos de jogos fuzzy intervalares são analisados e métodos computacionais são desenvolvidos para a resolução desses jogos. Por fim, realizam-se simulações de programação linear para observar melhor a aplicação das teorias estudadas e avaliar a proposta.

Wavelengths in bioconvection patterns

Unicellular bottom-heavy swimming microorganisms are usually denser than the fluid in which they swim. In shallow suspensions, the bottom heaviness results in a gravitational torque that orients the cells to swim vertically upwards in the absence of fluid flow. Swimming cells thus accumulate at the upper surface to form a concentrated layer of cells. When the cell concentration is high enough, the layer overturns to form bioconvection patterns. Thin concentrated plumes of cells descend rapidly and cells return to the upper surface in wide, slowly moving upwelling plumes. When there is fluid flow, a second viscous torque is exerted on the swimming cells. The balance between the local shear flow viscous and the gravitational torques determines the cells' swimming direction, (gyrotaxis). In this thesis, the wavelengths of bioconvection patterns are studied experimentally as well as theoretically as follow; First, in aquasystem it is rare to find one species lives individually and when they swim they can form complex patterns. Thus, a protocol for controlled experiments to mix two species of swimming algal cells of \emph{C. rienhardtii} and \emph{C. augustae} is systematically described and images of bioconvection patterns are captured. A method for analysing images using wavelets and extracting the local dominant wavelength in spatially varying patterns is developed. The variation of the patterns as a function of the total concentration and the relative concentration between two species is analysed. Second, the linear stability theory of bioconvection for a suspension of two mixed species is studied. The dispersion relationship is computed using Fourier modes in order to calculate the neutral curves as a function of wavenumbers $k$ and $m$. The neutral curves are plotted to compare the instability onset of the suspension of the two mixed species with the instability onset of each species individually. This study could help us to understand which species contributes the most in the process of pattern formation. Finally, predicting the most unstable wavelength was studied previously around a steady state equilibrium situation. Since assuming steady state equilibrium contradicts with reality, the pattern formation in a layer of finite depth of an evolving basic state is studied using the nonnormal modes approach. The nonnormal modes procedure identifies the optimal initial perturbation that can be obtained for a given time $t$ as well as a given set of parameters and wavenumber $k$. Then, we measure the size of the optimal perturbation as it grows with time considering a range of wavenumbers for the same set of parameters to be able to extract the most unstable wavelength.

Quantum integrability as a new method for exact results on N=2 supersymmetric gauge theories and black holes

In this thesis I show a triple new connection we found between quantum integrability, N=2 supersymmetric gauge theories and black holes perturbation theory. I use the approach of the ODE/IM correspondence between Ordinary Differential Equations (ODE) and Integrable Models (IM), first to connect basic integrability functions - the Baxter’s Q, T and Y functions - to the gauge theory periods. This fundamental identification allows several new results for both theories, for example: an exact non linear integral equation (Thermodynamic Bethe Ansatz, TBA) for the gauge periods; an interpretation of the integrability functional relations as new exact R-symmetry relations for the periods; new formulas for the local integrals of motion in terms of gauge periods. This I develop in all details at least for the SU(2) gauge theory with Nf=0,1,2 matter flavours. Still through to the ODE/IM correspondence, I connect the mathematically precise definition of quasinormal modes of black holes (having an important role in gravitational waves’ obervations) with quantization conditions on the Q, Y functions. In this way I also give a mathematical explanation of the recently found connection between quasinormal modes and N=2 supersymmetric gauge theories. Moreover, it follows a new simple and effective method to numerically compute the quasinormal modes - the TBA - which I compare with other standard methods. The spacetimes for which I show these in all details are in the simplest Nf=0 case the D3 brane in the Nf=1,2 case a generalization of extremal Reissner-Nordström (charged) black holes. Then I begin treating also the Nf=3,4 theories and argue on how our integrability-gauge-gravity correspondence can generalize to other types of black holes in either asymptotically flat (Nf=3) or Anti-de-Sitter (Nf=4) spacetime. Finally I begin to show the extension to a 4-fold correspondence with also Conformal Field Theory (CFT), through the renowned AdS/CFT correspondence.

A next-to-leading order calculation of the impact of primordial magnetic fields into cosmological observables

In this thesis, we perform a next-to-leading order calculation of the impact of primordial magnetic fields (PMF) into the evolution of scalar cosmological perturbations and the cosmic microwave background (CMB) anisotropy. Magnetic fields are everywhere in the Universe at all scales probed so far, but their origin is still under debate. The current standard picture is that they originate from the amplification of initial seed fields, which could have been generated as PMFs in the early Universe. The most robust way to test their presence and constrain their features is to study how they impact on key cosmological observables, in particular the CMB anisotropies. The standard way to model a PMF is to consider its contribution (quadratic in the magnetic field) at the same footing of first order perturbations, under the assumptions of ideal magneto-hydrodynamics and compensated initial conditions. In the perspectives of ever increasing precision of CMB anisotropies measurements and of possible uncounted non-linear effects, in this thesis we study effects which go beyond the standard assumptions. We study the impact of PMFs on cosmological perturbations and CMB anisotropies with adiabatic initial conditions, the effect of Alfvén waves on the speed of sound of perturbations and possible non-linear behavior of baryon overdensity for PMFs with a blue spectral index, by modifying and improving the publicly available Einstein-Boltzmann code SONG, which has been written in order to take into account all second-order contributions in cosmological perturbation theory. One of the objectives of this thesis is to set the basis to verify by an independent fully numerical analysis the possibility to affect recombination and the Hubble constant.

Numerical investigation of the three-dimensional secondary instabilities in the time-developing compressible mixing layer

Mixing layers are present in very different types of physical situations such as atmospheric flows, aerodynamics and combustion. It is, therefore, a well researched subject, but there are aspects that require further studies. Here the instability of two-and three-dimensional perturbations in the compressible mixing layer was investigated by numerical simulations. In the numerical code, the derivatives were discretized using high-order compact finite-difference schemes. A stretching in the normal direction was implemented with both the objective of reducing the sound waves generated by the shear region and improving the resolution near the center. The compact schemes were modified to work with non-uniform grids. Numerical tests started with an analysis of the growth rate in the linear regime to verify the code implementation. Tests were also performed in the non-linear regime and it was possible to reproduce the vortex roll-up and pairing, both in two-and three-dimensional situations. Amplification rate analysis was also performed for the secondary instability of this flow. It was found that, for essentially incompressible flow, maximum growth rates occurred for a spanwise wavelength of approximately 2/3 of the streamwise spacing of the vortices. The result demonstrated the applicability of the theory developed by Pierrehumbet and Widnall. Compressibility effects were then considered and the maximum growth rates obtained for relatively high Mach numbers (typically under 0.8) were also presented.

An analytical solution for the critical number of particles for stable bose-einstein condensation under the influence of an anisotropic potential

We have considered a Bose gas in an anisotropic potential. Applying the the Gross-Pitaevskii Equation (GPE) for a confined dilute atomic gas, we have used the methods of optimized perturbation theory and self-similar root approximants, to obtain an analytical formula for the critical number of particles as a function of the anisotropy parameter for the potential. The spectrum of the GPE is also discussed.

Atividade óptica de um meio dielétrico diluído: Pasteur e as simetrias moleculares

Em 1848 Pasteur conjeturou que a rotação do plano de polarização da luz em um meio diluído é gerada pelas propriedades de simetria das moléculas do meio no qual a luz se propaga. O objetivo do nosso artigo é de mostrar que Pasteur estava correto usando conhecimentos de eletromagnetismo e mecânica quântica de um curso de graduação em física. Faremos um breve retrospecto das ideias básicas da teoria eletromagnética necessárias para o estudo da atividade óptica. A seguir, usando a teoria de perturbações em mecânica quântica e levando em conta as simetrias das moléculas calcularemos a atividade óptica do meio. Mostraremos que as previsões teóricas, que estão plenamente de acordo com os resultados experimentais, comprovam a hipótese de Pasteur.

Polyelectrolyte-protein complexation driven by charge regulation

The interplay between the biocolloidal characteristics (especially size and charge), pH, salt concentration and the thermal energy results in a unique collection of mesoscopic forces of importance to the molecular organization and function in biological systems. By means of Monte Carlo simulations and semi-quantitative analysis in terms of perturbation theory, we describe a general electrostatic mechanism that gives attraction at low electrolyte concentrations. This charge regulation mechanism due to titrating amino acid residues is discussed in a purely electrostatic framework. The complexation data reported here for interaction between a polyelectrolyte chain and the proteins albumin, goat and bovine alpha-lactalbumin, beta-lactoglobulin, insulin, k-casein, lysozyme and pectin methylesterase illustrate the importance of the charge regulation mechanism. Special attention is given to pH congruent to pI where ion-dipole and charge regulation interactions could overcome the repulsive ion-ion interaction. By means of protein mutations, we confirm the importance of the charge regulation mechanism, and quantify when the complexation is dominated either by charge regulation or by the ion-dipole term.

The role of the observed tropical convection in the generation of frost events in the southern cone of South America

Based on previous results obtained from observations and linear wave theory analysis, the hypothesis that large-scale patterns can generate extreme cold events in southeast South America through the propagation of remotely excited Rossby waves was already suggested. This work will confirm these findings and extend their analysis through a series of numerical experiments using a primitive equation model where waves are excited by a thermal forcing situated in positions chosen according to observed convection anomalies over the equatorial region. The basic state used for these experiments is a composite of austral winters with maximum and minimum frequency of occurrence of generalized frosts that can affect a large area known as the Wet Pampas located in the central and eastern part of Argentina. The results suggest that stationary Rossby waves may be one important mechanism linking anomalous tropical convection with the extreme cold events in the Wet Pampas. The combination of tropical convection and a specific basic state can generate the right environment to guide the Rossby waves trigged by the tropical forcing towards South America. Depending on the phase of the waves entering the South American continent, they can favour the advection of anomalous wind at low levels from the south carrying cold and dry air over the whole southern extreme of the continent, producing a generalized frost in the Wet Pampa region. On the other hand, when a basic state based on the composites of minimum frosts is used, an anomalous anticyclone over the southern part of the continent generates a circulation with a south-southeast wind which brings maritime air and therefore humidity over the Wet Pampas region, creating negative temperature anomalies only over the northeastern part of the region. Under these conditions even if frosts occur they would not be generalized, as observed for the other basic state with maximum frequency of occurrence of generalized frosts.

Search for the rare decay K(L)->pi(0)pi(0)gamma

The KTeV E799 experiment has conducted a search for the rare decay K(L)->pi(0)pi(0)gamma via the topology K(L)->pi(0)pi(0)(D)gamma (where pi(0)(D)->gamma e(+)e(-)). Because of Bose statistics of the pi(0) pair and the real nature of the photon, the K(L)->pi(0)pi(0)gamma decay is restricted to proceed at lowest order by the CP conserving direct emission (DE) of an E2 electric quadrupole photon. The rate of this decay is interesting theoretically since chiral perturbation theory predicts that this process vanishes at level O(p(4)). Therefore, this mode probes chiral perturbation theory at O(p(6)). In this paper we report a determination of an upper limit of 2.43x10(-7) (90% CL) for K(L)->pi(0)pi(0)gamma. This is approximately a factor of 20 lower than previous results.

Double-helicity dependence of jet properties from dihadrons in longitudinally polarized p plus p collisions at root s=200 GeV

It has been postulated that partonic orbital angular momentum can lead to a significant double-helicity dependence in the net transverse momentum of Drell-Yan dileptons produced in longitudinally polarized p + p collisions. Analogous effects are also expected for dijet production. If confirmed by experiment, this hypothesis, which is based on semiclassical arguments, could lead to a new approach for studying the contributions of orbital angular momentum to the proton spin. We report the first measurement of the double-helicity dependence of the dijet transverse momentum in longitudinally polarized p + p collisions at root s = 200 GeV from data taken by the PHENIX experiment in 2005 and 2006. The analysis deduces the transverse momentum of the dijet from the widths of the near-and far-side peaks in the azimuthal correlation of the dihadrons. When averaged over the transverse momentum of the triggered particle, the difference of the root mean square of the dijet transverse momentum between like-and unlike-helicity collisions is found to be -37 +/- 88(stat) +/- 14(sys)t MeV/c.