Dunkl-Schrödinger Equations with and without Quadratic Potentials

2000 Mathematics Subject Classification: Primary 42A38. Secondary 42B10.

A Discretization of the Hadamard fractional derivative

We present a new discretization for the Hadamard fractional derivative, that simplifies the computations. We then apply the method to solve a fractional differential equation and a fractional variational problem with dependence on the Hadamard fractional derivative.

Fractional differential equations with dependence on the Caputo-Katugampola derivative

In this paper we present a new type of fractional operator, the Caputo–Katugampola derivative. The Caputo and the Caputo–Hadamard fractional derivatives are special cases of this new operator. An existence and uniqueness theorem for a fractional Cauchy type problem, with dependence on the Caputo–Katugampola derivative, is proven. A decomposition formula for the Caputo–Katugampola derivative is obtained. This formula allows us to provide a simple numerical procedure to solve the fractional differential equation.

Modeling some real phenomena by fractional differential equations

This paper deals with fractional differential equations, with dependence on a Caputo fractional derivative of real order. The goal is to show, based on concrete examples and experimental data from several experiments, that fractional differential equations may model more efficiently certain problems than ordinary differential equations. A numerical optimization approach based on least squares approximation is used to determine the order of the fractional operator that better describes real data, as well as other related parameters.

Semiclassical analysis of systems of Schrödinger equations

The scalar Schrödinger equation models the probability density distribution for a particle to be found in a point x given a certain potential V(x) forming a well with respect to a fixed energy level E_0. Formally two real inversion points a,b exist such that V(a)=V(b)=E_0, V(x)<0 in (a,b) and V(x)>0 for xb. Following the work made by D.Yafaev and performing a WKB approximation we obtain solutions defined on specific intervals. The aim of the first part of the thesis is to find a condition on E, which belongs to a neighbourhood of E_0, such that it is an eigenvalue of the Schrödinger operator, obtaining in this way global and linear dependent solutions in L2. In quantum mechanics this condition is known as Bohr-Sommerfeld quantization. In the second part we define a Schrödinger operator referred to two potential wells and we study the quantization conditions on E in order to have a global solution in L2xL2 with respect to the mutual position of the potentials. In particular their wells can be disjoint,can have an intersection, can be included one into the other and can have a single point intersection. For these cases we refer to the works of A.Martinez, S. Fujiié, T. Watanabe, S. Ashida.

Fractional Order Modeling and Control of a Flexible Satellite

Researchers have engrossed fractional-order modeling because of its ability to capture phenomena that are nearly impossible to describe owing to its long-term memory and inherited properties. Motivated by the research in fractional modeling, a fractional-order prototype for a flexible satellite whose dynamics are governed by fractional differential equations is proposed for the first time. These relations are derived using fractional attitude dynamic description of rigid body simultaneously coupled with the fractional Lagrange equation that governs the vibration of the appendages. Two attitude controls are designed in the presence of the faults and uncertainties of the system. The first is the fractional-order feedback linearization controller, in which the stability of the internal dynamics of the system is proved. The second is the fractional-order sliding mode control, whose asymptotic stability is demonstrated using the quadratic Lyapunov function. Several nonlinear simulations are implemented to analyze the performance of the proposed controllers.

Dinàmica de sistemes mesoscòpics amb correlacions quàntiques mitjançant la formulació de de Broglie-Bohm

Per a determinar la dinàmica espai-temporal completa d’un sistema quàntic tridimensional de N partícules cal integrar l’equació d’Schrödinger en 3N dimensions. La capacitat dels ordinadors actuals permet fer-ho com a molt en 3 dimensions. Amb l’objectiu de disminuir el temps de càlcul necessari per a integrar l’equació d’Schrödinger multidimensional, es realitzen usualment una sèrie d’aproximacions, com l’aproximació de Born–Oppenheimer o la de camp mig. En general, el preu que es paga en realitzar aquestes aproximacions és la pèrdua de les correlacions quàntiques (o entrellaçament). Per tant, és necessari desenvolupar mètodes numèrics que permetin integrar i estudiar la dinàmica de sistemes mesoscòpics (sistemes d’entre tres i unes deu partícules) i en els que es tinguin en compte, encara que sigui de forma aproximada, les correlacions quàntiques entre partícules. Recentment, en el context de la propagació d’electrons per efecte túnel en materials semiconductors, X. Oriols ha desenvolupat un nou mètode [Phys. Rev. Lett. 98, 066803 (2007)] per al tractament de les correlacions quàntiques en sistemes mesoscòpics. Aquesta nova proposta es fonamenta en la formulació de la mecànica quàntica de de Broglie– Bohm. Així, volem fer notar que l’enfoc del problema que realitza X. Oriols i que pretenem aquí seguir no es realitza a fi de comptar amb una eina interpretativa, sinó per a obtenir una eina de càlcul numèric amb la que integrar de manera més eficient l’equació d’Schrödinger corresponent a sistemes quàntics de poques partícules. En el marc del present projecte de tesi doctoral es pretén estendre els algorismes desenvolupats per X. Oriols a sistemes quàntics constituïts tant per fermions com per bosons, i aplicar aquests algorismes a diferents sistemes quàntics mesoscòpics on les correlacions quàntiques juguen un paper important. De forma específica, els problemes a estudiar són els següents: (i) Fotoionització de l’àtom d’heli i de l’àtom de liti mitjançant un làser intens. (ii) Estudi de la relació entre la formulació de X. Oriols amb la aproximació de Born–Oppenheimer. (iii) Estudi de les correlacions quàntiques en sistemes bi- i tripartits en l’espai de configuració de les partícules mitjançant la formulació de de Broglie–Bohm.

Variational calculation of vibrational linear and nonlinear optical properties

A variational approach for reliably calculating vibrational linear and nonlinear optical properties of molecules with large electrical and/or mechanical anharmonicity is introduced. This approach utilizes a self-consistent solution of the vibrational Schrödinger equation for the complete field-dependent potential-energy surface and, then, adds higher-level vibrational correlation corrections as desired. An initial application is made to static properties for three molecules of widely varying anharmonicity using the lowest-level vibrational correlation treatment (i.e., vibrational Møller-Plesset perturbation theory). Our results indicate when the conventional Bishop-Kirtman perturbation method can be expected to break down and when high-level vibrational correlation methods are likely to be required. Future improvements and extensions are discussed

Quantum wire with periodic serial structure

Electron wave motion in a quantum wire with periodic structure is treated by direct solution of the Schrödinger equation as a mode-matching problem. Our method is particularly useful for a wire consisting of several distinct units, where the total transfer matrix for wave propagation is just the product of those for its basic units. It is generally applicable to any linearly connected serial device, and it can be implemented on a small computer. The one-dimensional mesoscopic crystal recently considered by Ulloa, Castaño, and Kirczenow [Phys. Rev. B 41, 12 350 (1990)] is discussed with our method, and is shown to be a strictly one-dimensional problem. Electron motion in the multiple-stub T-shaped potential well considered by Sols et al. [J. Appl. Phys. 66, 3892 (1989)] is also treated. A structure combining features of both of these is investigated

From Galilean-invariant to relativistic wave equations

Through an imaginary change of coordinates in the Galilei algebra in 4 space dimensions and making use of an original idea of Dirac and Lvy-Leblond, we are able to obtain the relativistic equations of Dirac and of Bargmann and Wigner starting with the (Galilean-invariant) Schrdinger equation.

Poincar wave equations as Fourier transformations of Galilei wave equations

The relationship between the Poincar and Galilei groups allows us to write the Poincar wave equations for arbitrary spin as a Fourier transform of the Galilean ones. The relation between the Lagrangian formulation for both cases is also studied.

Quantum wire with periodic serial structure

Electron wave motion in a quantum wire with periodic structure is treated by direct solution of the Schrödinger equation as a mode-matching problem. Our method is particularly useful for a wire consisting of several distinct units, where the total transfer matrix for wave propagation is just the product of those for its basic units. It is generally applicable to any linearly connected serial device, and it can be implemented on a small computer. The one-dimensional mesoscopic crystal recently considered by Ulloa, Castaño, and Kirczenow [Phys. Rev. B 41, 12 350 (1990)] is discussed with our method, and is shown to be a strictly one-dimensional problem. Electron motion in the multiple-stub T-shaped potential well considered by Sols et al. [J. Appl. Phys. 66, 3892 (1989)] is also treated. A structure combining features of both of these is investigated.

From Galilean-invariant to relativistic wave equations

Through an imaginary change of coordinates in the Galilei algebra in 4 space dimensions and making use of an original idea of Dirac and Lvy-Leblond, we are able to obtain the relativistic equations of Dirac and of Bargmann and Wigner starting with the (Galilean-invariant) Schrdinger equation.

On the spinning axis representation

A new spinning axis representation is introduced. It allows us to calculate the evolution operator of a system with slowly varying time dependent Hamiltonian with the desired degree of approximation in the parameter used for describing its dynamical evolution. The procedure is compared with a previously existing one and applied to a simple example.

New approximation to the third-order density : application to the calculation of correlated multicenter indices

In this work we present the formulas for the calculation of exact three-center electron sharing indices (3c-ESI) and introduce two new approximate expressions for correlated wave functions. The 3c-ESI uses the third-order density, the diagonal of the third-order reduced density matrix, but the approximations suggested in this work only involve natural orbitals and occupancies. In addition, the first calculations of 3c-ESI using Valdemoro's, Nakatsuji's and Mazziotti's approximation for the third-order reduced density matrix are also presented for comparison. Our results on a test set of molecules, including 32 3c-ESI values, prove that the new approximation based on the cubic root of natural occupancies performs the best, yielding absolute errors below 0.07 and an average absolute error of 0.015. Furthemore, this approximation seems to be rather insensitive to the amount of electron correlation present in the system. This newly developed methodology provides a computational inexpensive method to calculate 3c-ESI from correlated wave functions and opens new avenues to approximate high-order reduced density matrices in other contexts, such as the contracted Schrödinger equation and the anti-Hermitian contracted Schrödinger equation