Oscilador harmônico unidimensional via transformada unilateral de Fourier e mapeamento do potencial de morse unidimensional nos potenciais pseudo-harmônico e de kratzer tridimensionais

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Estudo de sistemas não-lineares em mecânica quântica

The main goal of this work is to investigate the effects of a nonlinear cubic term inserted in the Schrödinger equation for one-dimensional potentials studied in Quantum Mechanics textbooks. Being the main tool the numerical analysis in a large number of works, the analysis of this effect by this term in the potential itself, in order to work with an analytical solution, can be considered something new. For the harmonic oscillator potential, the analysis was made from a numerical method, comparing the result with the known results in the literature. In the case of the infinite well potential and the step potential, hoping to work with an analytical solution, by construction we started with the known wavefunction for the linear case noting the effects in the other physical quantities. The coupling of the physical quantities involved in this work has yielded, besides many complications in the calculations, a series of conditions on the existence and validity of the solutions in regard to the system possible configurations

MOLECULAR DYNAMICS STUDIES OF SIMPLE MODEL FLUIDS AND WATER CONFINED IN CARBON NANOTUBE

Molecular Dynamics (MD) simulation is one of the most important computational techniques with broad applications in physics, chemistry, chemical engineering, materials design and biological science. Traditional computational chemistry refers to quantum calculations based on solving Schrodinger equations. Later developed Density Functional Theory (DFT) based on solving Kohn-Sham equations became the more popular ab initio calculation technique which could deal with ~1000 atoms by explicitly considering electron interactions. In contrast, MD simulation based on solving classical mechanics equations of motion is a totally different technique in the field of computational chemistry. Electron interactions were implicitly included in the empirical atom-based potential functions and the system size to be investigated can be extended to ~106 atoms. The thermodynamic properties of model fluids are mainly determined by macroscopic quantities, like temperature, pressure, density. The quantum effects on thermodynamic properties like melting point, surface tension are not dominant. In this work, we mainly investigated the melting point, surface tension (liquid-vapor and liquid-solid) of model fluids including Lennard-Jones model, Stockmayer model and a couple of water models (TIP4P/Ew, TIP5P/Ew) by means of MD simulation. In addition, some new structures of water confined in carbon nanotube were discovered and transport behaviors of water and ions through nano-channels were also revealed.

Oscilador harmônico unidimensional via transformada unilateral de Fourier e mapeamento do potencial de morse unidimensional nos potenciais pseudo-harmônico e de kratzer tridimensionais

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Estudo de sistemas não-lineares em mecânica quântica

The main goal of this work is to investigate the effects of a nonlinear cubic term inserted in the Schrödinger equation for one-dimensional potentials studied in Quantum Mechanics textbooks. Being the main tool the numerical analysis in a large number of works, the analysis of this effect by this term in the potential itself, in order to work with an analytical solution, can be considered something new. For the harmonic oscillator potential, the analysis was made from a numerical method, comparing the result with the known results in the literature. In the case of the infinite well potential and the step potential, hoping to work with an analytical solution, by construction we started with the known wavefunction for the linear case noting the effects in the other physical quantities. The coupling of the physical quantities involved in this work has yielded, besides many complications in the calculations, a series of conditions on the existence and validity of the solutions in regard to the system possible configurations

Anderson-like Transition for a Class of Random Sparse Models in d >= 2 Dimensions

We show that the Kronecker sum of d >= 2 copies of a random one-dimensional sparse model displays a spectral transition of the type predicted by Anderson, from absolutely continuous around the center of the band to pure point around the boundaries. Possible applications to physics and open problems are discussed briefly.

A novel self consistent calculation approach for the capacitance-voltage characteristics of semiconductor quantum wire transistors based on a split-gate configuration

Purpose - The purpose of this paper is to develop an efficient numerical algorithm for the self-consistent solution of Schrodinger and Poisson equations in one-dimensional systems. The goal is to compute the charge-control and capacitance-voltage characteristics of quantum wire transistors. Design/methodology/approach - The paper presents a numerical formulation employing a non-uniform finite difference discretization scheme, in which the wavefunctions and electronic energy levels are obtained by solving the Schrodinger equation through the split-operator method while a relaxation method in the FTCS scheme ("Forward Time Centered Space") is used to solve the two-dimensional Poisson equation. Findings - The numerical model is validated by taking previously published results as a benchmark and then applying them to yield the charge-control characteristics and the capacitance-voltage relationship for a split-gate quantum wire device. Originality/value - The paper helps to fulfill the need for C-V models of quantum wire device. To do so, the authors implemented a straightforward calculation method for the two-dimensional electronic carrier density n(x,y). The formulation reduces the computational procedure to a much simpler problem, similar to the one-dimensional quantization case, significantly diminishing running time.

Stabilization for an ensemble of half-spin systems

Feedback stabilization of an ensemble of non interacting half spins described by the Bloch equations is considered. This system may be seen as an interesting example for infinite dimensional systems with continuous spectra. We propose an explicit feedback law that stabilizes asymptotically the system around a uniform state of spin +1/2 or -1/2. The proof of the convergence is done locally around the equilibrium in the H-1 topology. This local convergence is shown to be a weak asymptotic convergence for the H-1 topology and thus a strong convergence for the C topology. The proof relies on an adaptation of the LaSalle invariance principle to infinite dimensional systems. Numerical simulations illustrate the efficiency of these feedback laws, even for initial conditions far from the equilibrium. (C) 2011 Elsevier Ltd. All rights reserved.

Progress in the mathematical theory of quantum disordered systems

We review recent progress in the mathematical theory of quantum disordered systems: the Anderson transition, including some joint work with Marchetti, the (quantum and classical) Edwards-Anderson (EA) spin-glass model and return to equilibrium for a class of spin-glass models, which includes the EA model initially in a very large transverse magnetic field. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4770066]

Existence and concentration of solutions for a class of biharmonic equations

Some superlinear fourth order elliptic equations are considered. A family of solutions is proved to exist and to concentrate at a point in the limit. The proof relies on variational methods and makes use of a weak version of the Ambrosetti-Rabinowitz condition. The existence and concentration of solutions are related to a suitable truncated equation. (C) 2012 Elsevier Inc. All rights reserved.

Localizability in de Sitter space

An analogue of the Newton-Wigner position operator is defined for a massive neutral scalar field in de Sitter space. The one-particle subspace of the theory, consisting of positive-energy solutions of the Klein-Gordon equation selected by the Hadamard condition, is identified with an irreducible representation of the de Sitter group. Postulates of localizability analogous to those written by Wightman for fields in Minkowski space are formulated on it, and a unique solution is shown to exist. Representations in both the principal and the complementary series are considered. A simple expression for the time evolution of the Newton-Wigner operator is presented.

Quantum motion in superposition of Aharonov-Bohm with some additional electromagnetic fields

The structure of additional electromagnetic fields to the Aharonov-Bohm field, for which the Schrodinger, Klein-Gordon, and Dirac equations can be solved exactly are described and the corresponding exact solutions are found. It is demonstrated that aside from the known cases (a constant and uniform magnetic field that is parallel to the Aharonov-Bohm solenoid, a static spherically symmetrical electric field, and the field of a magnetic monopole), there are broad classes of additional fields. Among these new additional fields we have physically interesting electric fields acting during a finite time or localized in a restricted region of space. There are additional time-dependent uniform and isotropic electric fields that allow exact solutions of the Schrodinger equation. In the relativistic case there are additional electric fields propagating along the Aharonov-Bohm solenoid with arbitrary electric pulse shape. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4714352]

MULTI-BUMP SOLUTIONS FOR A CLASS OF QUASILINEAR EQUATIONS ON R

This paper is concerned with the existence of multi-bump solutions to a class of quasilinear Schrodinger equations in R. The proof relies on variational methods and combines some arguments given by del Pino and Felmer, Ding and Tanaka, and Sere.

Structural properties and energetics of diffuse Rb-87 clusters in three-dimension

A correlated two-body basis function is used to describe the three-dimensional bosonic clusters interacting via two-body van der Waals potential. We calculate the ground state and the zero orbital angular momentum excited states for Rb-N clusters with up to N = 40. We solve the many-particle Schrodinger equation by potential harmonics expansion method, which keeps all possible two-body correlations in the calculation and determines the lowest effective many-body potential. We study energetics and structural properties for such diffuse clusters both at dimer and tuned scattering length. The motivation of the present study is to investigate the possibility of formation of N-body clusters interacting through the van der Waals interaction. We also compare the system with the well studied He, Ne, and Ar clusters. We also calculate correlation properties and observe the generalised Tjon line for large cluster. We test the validity of the shape-independent potential in the calculation of the ground state energy of such diffuse cluster. These are the first such calculations reported for Rb clusters. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4730972]

Operatori simmetrici massimali in meccanica quantistica

Si è proposto una serie di 4 assiomi per la MQ più deboli, e quindi più fondamentali, da cui è possibile dedurre i concetti di misura di probabilità, equazione di Schrodinger e operatori autoaggiunti, considerati i pilastri della MQ. Si è cercato di trovare le motivazioni fisiche che rendevano necessaria la loro formulazione e si sono sviluppate le conseguenze matematiche. In particolare ci si è focalizzati nel dimostrare che non a tutte le osservabili possono essere associati operatori simmetrici definiti su tutto lo spazio di Hilbert, da cui l’introduzione negli assiomi della MQ degli operatori simmetrici massimali densamente definiti; il punto fondamentale è che da questi ultimi è stato provato che si può arrivare alla corrispondenza biunivoca tra operatori autoaggiunti ed osservabili fisiche. Si è infine dimostrato che la condizione che un operatore sia simmetrico massimale non implica che esso sia autoaggiunto.