On Connection, Linearization and Duplication Coefficients of Classical Orthogonal Polynomials

In this work, we have mainly achieved the following: 1. we provide a review of the main methods used for the computation of the connection and linearization coefficients between orthogonal polynomials of a continuous variable, moreover using a new approach, the duplication problem of these polynomial families is solved; 2. we review the main methods used for the computation of the connection and linearization coefficients of orthogonal polynomials of a discrete variable, we solve the duplication and linearization problem of all orthogonal polynomials of a discrete variable; 3. we propose a method to generate the connection, linearization and duplication coefficients for q-orthogonal polynomials; 4. we propose a unified method to obtain these coefficients in a generic way for orthogonal polynomials on quadratic and q-quadratic lattices. Our algorithmic approach to compute linearization, connection and duplication coefficients is based on the one used by Koepf and Schmersau and on the NaViMa algorithm. Our main technique is to use explicit formulas for structural identities of classical orthogonal polynomial systems. We find our results by an application of computer algebra. The major algorithmic tools for our development are Zeilberger’s algorithm, q-Zeilberger’s algorithm, the Petkovšek-van-Hoeij algorithm, the q-Petkovšek-van-Hoeij algorithm, and Algorithm 2.2, p. 20 of Koepf's book "Hypergeometric Summation" and it q-analogue.

Self-organized sociopolitical interactions as the best way to achieve organized patterns in human social systems: going beyond the top-down control of classical political regimes

La monografía presenta la auto-organización sociopolítica como la mejor manera de lograr patrones organizados en los sistemas sociales humanos, dada su naturaleza compleja y la imposibilidad de las tareas computacionales de los regímenes políticos clásico, debido a que operan con control jerárquico, el cual ha demostrado no ser óptimo en la producción de orden en los sistemas sociales humanos. En la monografía se extrapola la teoría de la auto-organización en los sistemas biológicos a las dinámicas sociopolíticas humanas, buscando maneras óptimas de organizarlas, y se afirma que redes complejas anárquicas son la estructura emergente de la auto-organización sociopolítica.

Fuzzy set Theory and Quantum Chemistry

Es discuteixen breument algunes consideracions sobre l'aplicació de la Teoria dels Conjunts difusos a la Química quàntica. Es demostra aqui que molts conceptes químics associats a la teoria són adequats per ésser connectats amb l'estructura dels Conjunts difusos. També s'explica com algunes descripcions teoriques dels observables quàntics es potencien tractant-les amb les eines associades als esmentats Conjunts difusos. La funció densitat es pren com a exemple de l'ús de distribucions de possibilitat al mateix temps que les distribucions de probabilitat quàntiques

Molecular quantum similarity in QSAR: applications in computer-aided molecular design

La present tesi està centrada en l'ús de la Teoria de Semblança Quàntica per a calcular descriptors moleculars. Aquests descriptors s'utilitzen com a paràmetres estructurals per a derivar correlacions entre l'estructura i la funció o activitat experimental per a un conjunt de compostos. Els estudis de Relacions Quantitatives Estructura-Activitat són d'especial interès per al disseny racional de molècules assistit per ordinador i, en particular, per al disseny de fàrmacs. Aquesta memòria consta de quatre parts diferenciades. En els dos primers blocs es revisen els fonaments de la teoria de semblança quàntica, així com l'aproximació topològica basada en la teoria de grafs. Ambdues teories es fan servir per a calcular els descriptors moleculars. En el segon bloc, s'ha de remarcar la programació i implementació de programari per a calcular els anomenats índexs topològics de semblança quàntica. La tercera secció detalla les bases de les Relacions Quantitatives Estructura-Activitat i, finalment, el darrer apartat recull els resultats d'aplicació obtinguts per a diferents sistemes biològics.

Harmonic force fields from scaled SCF calculations: Program ASYM40

We report an extended version of our normal coordinate program ASYM40, which may be used to transform Cartesian force constants from ab initio calculations to a force field in nonredundant internal (symmetry) coordinates. When experimental data are available, scale factors for the theoretical force field may then be optimized by least-squares refinement. The alternative of refining an empirical force field to fit a wide variety of data, as with the previous version ASYM20, has been retained. We compare the results of least-squares refinement of the full harmonic force field with least-squares refinement of only the scale factors for an SCF calculated force field and conclude that the latter approach may be useful for large molecules where more sophisticated calculations are impractical. The refinement of scale factors for a theoretical force field is also useful when there are only limited spectroscopic data. The program will accept ab initio calculated force fields from any program that presents Cartesian force constants as output. The program is available through Quantum Chemistry Program Exchange.

The two-dimensional anharmonic oscillator III: the CCC bending mode of C3O2

Newly observed data on the rotational constants of carbon suboxide in excited vibrational states of the low-wavenumber bending vibration ν7 have been successfully interpreted in terms of the two-dimensional anharmonic oscillator wavefunctions associated with this vibration. By combining these results with published infrared and Raman spectra the vibrational assignment has been extended and a refined bending potential for ν7 has been derived: this has a minimum at a bending angle of about 24° at the central C atom, with an energy maximum at the linear configuration some 23 cm−1 above the minimum. From similar data on the combination and hot bands of ν7 with ν4 (1587 cm−1) and ν2 (786 cm−1) the effective ν7 bending potential has also been determined in the one-quantum excited states of ν4 and ν2. The effective ν7 potential shows significant changes from the ground vibrational state; the central hump in the ν7 potential surface is increased to about 50 cm−1 in the v4 = 1 state, and decreased to about 1 cm−1 in the v2 = 1 state. In the light of these results vibrational assignments are suggested for most of the observed bands in the infrared and Raman spectra of C3O2.

The two-dimensional anharmonic oscillator I: vibration-rotation constants of fulminic acid, HCNO

The lowest-wavenumber vibration of HCNO and DCNO, ν5, is known to involve a largeamplitude low-frequency anharmonic bending of the CH bond against the CNO frame. In this paper the anomalous vibrational dependence of the observed rotational constants B(v5, l5), and of the observed l-doubling interactions, is interpreted according to a simple effective vibration-rotation Hamiltonian in which the appropriate vibrational operators are averaged in an anharmonic potential surface over the normal coordinates (Q5x, Q5y). All of the data on both isotopes are interpreted according to a single potential surface having a minimum energy at a slightly bent configuration of the HCN angle ( 170°) with a maximum at the linear configuration about 2 cm−1 higher. The other coefficients in the Hamiltonian are also interpreted in terms of the structure and the harmonic and anharmonic force fields; the substitution structure at the “hypothetical linear configuration” determined in this way gives a CH bond length of 1.060 Å, in contrast to the value 1.027 Å determined from the ground-state rotational constants. We also discuss the difficulties in rationalizing our effective Hamiltonian in terms of more fundamental theory, as well as the success and limitations of its use in practice.

Wigner Transport models of the electron-phonon kinetics in quantum wires

Two quantum-kinetic models of ultrafast electron transport in quantum wires are derived from the generalized electron-phonon Wigner equation. The various assumptions and approximations allowing one to find closed equations for the reduced electron Wigner function are discussed with an emphasis on their physical relevance. The models correspond to the Levinson and Barker-Ferry equations, now generalized to account for a space-dependent evolution. They are applied to study the quantum effects in the dynamics of an initial packet of highly nonequilibrium carriers, locally generated in the wire. The properties of the two model equations are compared and analyzed.

Assessment of the RE(OH)3 Ising magnetic materials as possible candidates for the study of transverse-field-induced quantum phase transitions

The LiHoxY1−xF4 Ising magnetic material subject to a magnetic field perpendicular to the Ho3+ Ising direction has shown over the past 20 years to be a host of very interesting thermodynamic and magnetic phenomena. Unfortunately, the availability of other magnetic materials other than LiHoxY1−xF4 that may be described by a transverse-field Ising model remains very much limited. It is in this context that we use here a mean-field theory to investigate the suitability of the Ho(OH)3, Dy(OH)3, and Tb(OH)3 insulating hexagonal dipolar Ising-type ferromagnets for the study of the quantum phase transition induced by a magnetic field, Bx, applied perpendicular to the Ising spin direction. Experimentally, the zero-field critical (Curie) temperatures are known to be Tc≈2.54, 3.48, and 3.72 K, for Ho(OH)3, Dy(OH)3, and Tb(OH)3, respectively. From our calculations we estimate the critical transverse field, Bxc, to destroy ferromagnetic order at zero temperature to be Bxc=4.35, 5.03, and 54.81 T for Ho(OH)3, Dy(OH)3, and Tb(OH)3, respectively. We find that Ho(OH)3, similarly to LiHoF4, can be quantitatively described by an effective S=1/2 transverse-field Ising model. This is not the case for Dy(OH)3 due to the strong admixing between the ground doublet and first excited doublet induced by the dipolar interactions. Furthermore, we find that the paramagnetic (PM) to ferromagnetic (FM) transition in Dy(OH)3 becomes first order for strong Bx and low temperatures. Hence, the PM to FM zero-temperature transition in Dy(OH)3 may be first order and not quantum critical. We investigate the effect of competing antiferromagnetic nearest-neighbor exchange and applied magnetic field, Bz, along the Ising spin direction ẑ on the first-order transition in Dy(OH)3. We conclude from these preliminary calculations that Ho(OH)3 and Dy(OH)3 and their Y3+ diamagnetically diluted variants, HoxY1−x(OH)3 and DyxY1−x(OH)3, are potentially interesting systems to study transverse-field-induced quantum fluctuations effects in hard axis (Ising-type) magnetic materials.

Induced random fields in the LiHoxY1-xF4 quantum ising magnet in a transverse magnetic field

The LiHoxY1-xF4 magnetic material in a transverse magnetic field Bxx̂ perpendicular to the Ising spin direction has long been used to study tunable quantum phase transitions in a random disordered system. We show that the Bx-induced magnetization along the x̂ direction, combined with the local random dilution-induced destruction of crystalline symmetries, generates, via the predominant dipolar interactions between Ho3+ ions, random fields along the Ising ẑ direction. This identifies LiHoxY1-xF4 in Bx as a new random field Ising system. The random fields explain the rapid decrease of the critical temperature in the diluted ferromagnetic regime and the smearing of the nonlinear susceptibility at the spin-glass transition with increasing Bx and render the Bx-induced quantum criticality in LiHoxY1-xF4 likely inaccessible.

Switching on a two-dimensional time-harmonic scalar wave in the presence of a diffracting edge

This paper concerns the switching on of two-dimensional time-harmonic scalar waves. We first review the switch-on problem for a point source in free space, then proceed to analyse the analogous problem for the diffraction of a plane wave by a half-line (the ‘Sommerfeld problem’), determining in both cases the conditions under which the field is well-approximated by the solution of the corresponding frequency domain problem. In both cases the rate of convergence to the frequency domain solution is found to be dependent on the strength of the singularity on the leading wavefront. In the case of plane wave diffraction at grazing incidence the frequency domain solution is immediately attained along the shadow boundary after the arrival of the leading wavefront. The case of non-grazing incidence is also considered.

Approximation by harmonic polynomials in star-shaped domains and exponential convergence of Trefftz hp-dGFEM

We study the approximation of harmonic functions by means of harmonic polynomials in two-dimensional, bounded, star-shaped domains. Assuming that the functions possess analytic extensions to a delta-neighbourhood of the domain, we prove exponential convergence of the approximation error with respect to the degree of the approximating harmonic polynomial. All the constants appearing in the bounds are explicit and depend only on the shape-regularity of the domain and on delta. We apply the obtained estimates to show exponential convergence with rate O(exp(−b square root N)), N being the number of degrees of freedom and b>0, of a hp-dGFEM discretisation of the Laplace equation based on piecewise harmonic polynomials. This result is an improvement over the classical rate O(exp(−b cubic root N )), and is due to the use of harmonic polynomial spaces, as opposed to complete polynomial spaces.

Tidal friction in close-in satellites and exoplanets: The Darwin theory re-visited

This report is a review of Darwin`s classical theory of bodily tides in which we present the analytical expressions for the orbital and rotational evolution of the bodies and for the energy dissipation rates due to their tidal interaction. General formulas are given which do not depend on any assumption linking the tidal lags to the frequencies of the corresponding tidal waves (except that equal frequency harmonics are assumed to span equal lags). Emphasis is given to the cases of companions having reached one of the two possible final states: (1) the super-synchronous stationary rotation resulting from the vanishing of the average tidal torque; (2) capture into the 1:1 spin-orbit resonance (true synchronization). In these cases, the energy dissipation is controlled by the tidal harmonic with period equal to the orbital period (instead of the semi-diurnal tide) and the singularity due to the vanishing of the geometric phase lag does not exist. It is also shown that the true synchronization with non-zero eccentricity is only possible if an extra torque exists opposite to the tidal torque. The theory is developed assuming that this additional torque is produced by an equatorial permanent asymmetry in the companion. The results are model-dependent and the theory is developed only to the second degree in eccentricity and inclination (obliquity). It can easily be extended to higher orders, but formal accuracy will not be a real improvement as long as the physics of the processes leading to tidal lags is not better known.