A computer-algebraic approach to the study of the symmetry properties of molecules and clusters

This thesis work is dedicated to use the computer-algebraic approach for dealing with the group symmetries and studying the symmetry properties of molecules and clusters. The Maple package Bethe, created to extract and manipulate the group-theoretical data and to simplify some of the symmetry applications, is introduced. First of all the advantages of using Bethe to generate the group theoretical data are demonstrated. In the current version, the data of 72 frequently applied point groups can be used, together with the data for all of the corresponding double groups. The emphasize of this work is placed to the applications of this package in physics of molecules and clusters. Apart from the analysis of the spectral activity of molecules with point-group symmetry, it is demonstrated how Bethe can be used to understand the field splitting in crystals or to construct the corresponding wave functions. Several examples are worked out to display (some of) the present features of the Bethe program. While we cannot show all the details explicitly, these examples certainly demonstrate the great potential in applying computer algebraic techniques to study the symmetry properties of molecules and clusters. A special attention is placed in this thesis work on the flexibility of the Bethe package, which makes it possible to implement another applications of symmetry. This implementation is very reasonable, because some of the most complicated steps of the possible future applications are already realized within the Bethe. For instance, the vibrational coordinates in terms of the internal displacement vectors for the Wilson's method and the same coordinates in terms of cartesian displacement vectors as well as the Clebsch-Gordan coefficients for the Jahn-Teller problem are generated in the present version of the program. For the Jahn-Teller problem, moreover, use of the computer-algebraic tool seems to be even inevitable, because this problem demands an analytical access to the adiabatic potential and, therefore, can not be realized by the numerical algorithm. However, the ability of the Bethe package is not exhausted by applications, mentioned in this thesis work. There are various directions in which the Bethe program could be developed in the future. Apart from (i) studying of the magnetic properties of materials and (ii) optical transitions, interest can be pointed out for (iii) the vibronic spectroscopy, and many others. Implementation of these applications into the package can make Bethe a much more powerful tool.

Computations in Relative Algebraic K-Groups

Let G be finite group and K a number field or a p-adic field with ring of integers O_K. In the first part of the manuscript we present an algorithm that computes the relative algebraic K-group K_0(O_K[G],K) as an abstract abelian group. We solve the discrete logarithm problem, both in K_0(O_K[G],K) and the locally free class group cl(O_K[G]). All algorithms have been implemented in MAGMA for the case K = \IQ. In the second part of the manuscript we prove formulae for the torsion subgroup of K_0(\IZ[G],\IQ) for large classes of dihedral and quaternion groups.

An attempt on the calculation of relativistic potential energy curves: noble gas difluorides

Total energy SCF calculations were performed for noble gas difluorides in a relativistic procedure and compared with analogous non-relativistic calculations. The discrete variational method with numerical basis functions was used. Rather smooth potential energy curves could be obtained. The theoretical Kr - F and Xe - F bond distances were calculated to be 3.5 a.u. and 3.6 a.u. which should be compared with the experimental values of 3.54 a.u. and 3.7 a.u. Although the dissociation energies are off by a factor of about five it was found that ArF_2 may be a stable molecule. Theoretical ionization energies for the outer levels reproduce the experimental values for KrF_2 and XeF_2 to within 2 eV.

Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules

A LCAO-MO (linear combination of atomic orbitals - molecular orbitals) relativistic Dirac-Fock-Slater program is presented, which allows one to calculate accurate total energies for diatomic molecules. Numerical atomic Dirac-Fock-Slater wave functions are used as basis functions. All integrations as well as the solution of the Poisson equation are done fully numerical, with a relative accuracy of 10{^-5} - 10{^-6}. The details of the method as well as first results are presented here.

New calculations of P(b) curves for 1s_\sigma excitation in low-Z (Z\le10) ion-atom scattering

Ab initio fully relativistic SCF molecular calculations of energy eigenvalues as well as coupling-matrix elements are used to calculate the 1s_\sigma excitation differential cross section for Ne-Ne and Ne-O in ion-atom collisions. A relativistic perturbation treatment which allows a direct comparison with analogous non-relativistic calculations is also performed.

Uniformisierbarkeit in Familien von abelschen t-Moduln höheren Ranges

Diese Arbeit beschäftigt sich mit der Frage, wie sich in einer Familie von abelschen t-Moduln die Teilfamilie der uniformisierbaren t-Moduln beschreiben lässt. Abelsche t-Moduln sind höherdimensionale Verallgemeinerungen von Drinfeld-Moduln über algebraischen Funktionenkörpern. Bekanntermaßen lassen sich Drinfeld-Moduln in allgemeiner Charakteristik durch analytische Tori parametrisieren. Diese Tatsache überträgt sich allerdings nur auf manche t-Moduln, die man als uniformisierbar bezeichnet. Die Situation hat eine gewisse Analogie zur Theorie von elliptischen Kurven, Tori und abelschen Varietäten über den komplexen Zahlen. Um zu entscheiden, ob ein t-Modul in diesem Sinne uniformisierbar ist, wendet man ein Kriterium von Anderson an, das die rigide analytische Trivialität der zugehörigen t-Motive zum Inhalt hat. Wir wenden dieses Kriterium auf eine Familie von zweidimensionalen t-Moduln vom Rang vier an, die von Koeffizienten a,b,c,d abhängen, und gelangen dabei zur äquivalenten Fragestellung nach der Konvergenz von gewissen rekursiv definierten Folgen. Das Konvergenzverhalten dieser Folgen lässt sich mit Hilfe von Newtonpolygonen gut untersuchen. Schließlich erhält man durch dieses Vorgehen einfach formulierte Bedingungen an die Koeffizienten a,b,c,d, die einerseits die Uniformisierbarkeit garantieren oder andererseits diese ausschließen.

Semi-algebraic methods for symbolic analysis of complex reaction networks

The identification of chemical mechanism that can exhibit oscillatory phenomena in reaction networks are currently of intense interest. In particular, the parametric question of the existence of Hopf bifurcations has gained increasing popularity due to its relation to the oscillatory behavior around the fixed points. However, the detection of oscillations in high-dimensional systems and systems with constraints by the available symbolic methods has proven to be difficult. The development of new efficient methods are therefore required to tackle the complexity caused by the high-dimensionality and non-linearity of these systems. In this thesis, we mainly present efficient algorithmic methods to detect Hopf bifurcation fixed points in (bio)-chemical reaction networks with symbolic rate constants, thereby yielding information about their oscillatory behavior of the networks. The methods use the representations of the systems on convex coordinates that arise from stoichiometric network analysis. One of the methods called HoCoQ reduces the problem of determining the existence of Hopf bifurcation fixed points to a first-order formula over the ordered field of the reals that can then be solved using computational-logic packages. The second method called HoCaT uses ideas from tropical geometry to formulate a more efficient method that is incomplete in theory but worked very well for the attempted high-dimensional models involving more than 20 chemical species. The instability of reaction networks may lead to the oscillatory behaviour. Therefore, we investigate some criterions for their stability using convex coordinates and quantifier elimination techniques. We also study Muldowney's extension of the classical Bendixson-Dulac criterion for excluding periodic orbits to higher dimensions for polynomial vector fields and we discuss the use of simple conservation constraints and the use of parametric constraints for describing simple convex polytopes on which periodic orbits can be excluded by Muldowney's criteria. All developed algorithms have been integrated into a common software framework called PoCaB (platform to explore bio- chemical reaction networks by algebraic methods) allowing for automated computation workflows from the problem descriptions. PoCaB also contains a database for the algebraic entities computed from the models of chemical reaction networks.

Image Based Rendering Using Algebraic Techniques

This paper presents an image-based rendering system using algebraic relations between different views of an object. The system uses pictures of an object taken from known positions. Given three such images it can generate "virtual'' ones as the object would look from any position near the ones that the two input images were taken from. The extrapolation from the example images can be up to about 60 degrees of rotation. The system is based on the trilinear constraints that bind any three view so fan object. As a side result, we propose two new methods for camera calibration. We developed and used one of them. We implemented the system and tested it on real images of objects and faces. We also show experimentally that even when only two images taken from unknown positions are given, the system can be used to render the object from other view points as long as we have a good estimate of the internal parameters of the camera used and we are able to find good correspondence between the example images. In addition, we present the relation between these algebraic constraints and a factorization method for shape and motion estimation. As a result we propose a method for motion estimation in the special case of orthographic projection.

Geometric and Algebraic Aspects of 3D Affine and Projective Structures from Perspective 2D Views

We investigate the differences --- conceptually and algorithmically --- between affine and projective frameworks for the tasks of visual recognition and reconstruction from perspective views. It is shown that an affine invariant exists between any view and a fixed view chosen as a reference view. This implies that for tasks for which a reference view can be chosen, such as in alignment schemes for visual recognition, projective invariants are not really necessary. We then use the affine invariant to derive new algebraic connections between perspective views. It is shown that three perspective views of an object are connected by certain algebraic functions of image coordinates alone (no structure or camera geometry needs to be involved).

Statistical treatment of grain-size curves and empirical distributions: densities as compositions?

The preceding two editions of CoDaWork included talks on the possible consideration of densities as infinite compositions: Egozcue and D´ıaz-Barrero (2003) extended the Euclidean structure of the simplex to a Hilbert space structure of the set of densities within a bounded interval, and van den Boogaart (2005) generalized this to the set of densities bounded by an arbitrary reference density. From the many variations of the Hilbert structures available, we work with three cases. For bounded variables, a basis derived from Legendre polynomials is used. For variables with a lower bound, we standardize them with respect to an exponential distribution and express their densities as coordinates in a basis derived from Laguerre polynomials. Finally, for unbounded variables, a normal distribution is used as reference, and coordinates are obtained with respect to a Hermite-polynomials-based basis. To get the coordinates, several approaches can be considered. A numerical accuracy problem occurs if one estimates the coordinates directly by using discretized scalar products. Thus we propose to use a weighted linear regression approach, where all k- order polynomials are used as predictand variables and weights are proportional to the reference density. Finally, for the case of 2-order Hermite polinomials (normal reference) and 1-order Laguerre polinomials (exponential), one can also derive the coordinates from their relationships to the classical mean and variance. Apart of these theoretical issues, this contribution focuses on the application of this theory to two main problems in sedimentary geology: the comparison of several grain size distributions, and the comparison among different rocks of the empirical distribution of a property measured on a batch of individual grains from the same rock or sediment, like their composition

Vector functions and curves

Exercises and solutions about vector functions and curves.

On the Development of Early Algebraic Thinking. 'Sobre el desarrollo del pensamiento algebraico temprano'.

Resumen basado en el de la publicación

Reducció de vibracions residuals en moviments transitoris. Definició de lleis de moviment per mitjà de corbes B-spline

Molts sistemes mecànics existents tenen un comportament vibratori funcionalment perceptible, que es posa de manifest enfront d'excitacions transitòries. Normalment, les vibracions generades segueixen presents després del transitori (vibracions residuals), i poden provocar efectes negatius en la funció de disseny del mecanisme. El mètode que es proposa en aquesta tesi té com a objectiu principal la síntesi de lleis de moviment per reduir les vibracions residuals. Addicionalment, els senyals generats permeten complir dues condicions definides per l'usuari (anomenats requeriments funcionals). El mètode es fonamenta en la relació existent entre el contingut freqüencial d'un senyal transitori, i la vibració residual generada, segons sigui l'esmorteïment del sistema. Basat en aquesta relació, i aprofitant les propietats de la transformada de Fourier, es proposa la generació de lleis de moviment per convolució temporal de polsos. Aquestes resulten formades per trams concatenats de polinomis algebraics, cosa que facilita la seva implementació en entorns numèrics per mitjà de corbes B-spline.