Novo formalismo semi-empírico para cálculos químico-quânticos

Realizou-se a dedução de um formalismo básico, útil para o desenvolvimento de novas implementações semi-empíricas, partindo de primeiros princípios. A abordagem utilizada é inspirada nos métodos da família HAM, e visa possibilitar o desenvolvimento de uma implementação semi-empírica de última geração que não esteja sujeita às di culdades que ocorrem com métodos da família ZDO. São apresentadas as expressões para a energia total e para os elementos da matriz de Fock segundo este formalismo básico. O emprego de expoentes variáveis nas funções de base (orbitais atômicos) é proposto e modelado com esquemas tipo HAM/3, HAM/4 e polinomial, tomando-se como referência resultados obtidos por cálculo ab initio. Além disso, uma contribuição para produção de conjuntos de dados de referência por cálculo ab initio é fornecida. Esta contribuição permite que sejam produzidos resultados de alto nível para energias eletrônicas a um custo computacional moderado, por meio da extrapola- ção da energia de correlação eletrônica em cálculos com bases correlation consistent de Dunning.

Studies in non-Gaussian analysis

This thesis presents general methods in non-Gaussian analysis in infinite dimensional spaces. As main applications we study Poisson and compound Poisson spaces. Given a probability measure μ on a co-nuclear space, we develop an abstract theory based on the generalized Appell systems which are bi-orthogonal. We study its properties as well as the generated Gelfand triples. As an example we consider the important case of Poisson measures. The product and Wick calculus are developed on this context. We provide formulas for the change of the generalized Appell system under a transformation of the measure. The L² structure for the Poisson measure, compound Poisson and Gamma measures are elaborated. We exhibit the chaos decomposition using the Fock isomorphism. We obtain the representation of the creation, annihilation operators. We construct two types of differential geometry on the configuration space over a differentiable manifold. These two geometries are related through the Dirichlet forms for Poisson measures as well as for its perturbations. Finally, we construct the internal geometry on the compound configurations space. In particular, the intrinsic gradient, the divergence and the Laplace-Beltrami operator. As a result, we may define the Dirichlet forms which are associated to a diffusion process. Consequently, we obtain the representation of the Lie algebra of vector fields with compact support. All these results extends directly for the marked Poisson spaces.

SU(1,1) thermal group of bosonic strings and D-branes

All possible Bogoliubov operators that generate the thermal transformations in thermo field dynamics form an SU(1,1) group. We discuss this construction in the bosonic string theory. In particular, the transformation of the Fock space and string operators generated by the most general SU(1,1) unitary Bogoliubov transformation and the entropy of the corresponding thermal string are computed. Also, we construct the thermal D-brane generated by the SU(1,1) transformation in a constant Kalb-Ramond field and compute its entropy.

Bosonic D-branes at finite temperature with an external field

Bosonic boundary states at finite temperature are constructed as solutions of boundary conditions at T not equal0 for bosonic open strings with a constant gauge field F-ab coupled to the boundary. The construction is done in the framework of ther-mo field dynamics where a thermal Bogoliubov transformation maps states and operators to finite temperature. Boundary states are given in terms of states from the direct product space between the Fock space of the closed string and another identical copy of it. By analogy with zero temperature, the boundary states have the interpretation of Dp-branes at finite temperature. The boundary conditions admit two different solutions. The entropy of the closed string in a Dp-brane state is computed and analyzed. It is interpreted as the entropy of the Dp-brane at finite temperature.

Irreducibility and compositeness in q-deformed harmonic oscillator algebras

A study of the reducibility of the Fock space representation of the q-deformed harmonic oscillator algebra for real and root of unity values of the deformation parameter is carried out by using the properties of the Gauss polynomials. When the deformation parameter is a root of unity, an interesting result comes out in the form of a reducibility scheme for the space representation which is based on the classification of the primitive or nonprimitive character of the deformation parameter. An application is carried out for a q-deformed harmonic oscillator Hamiltonian, to which the reducibility scheme is explicitly applied.

Superstring in a pp-wave background at finite temperature. TFD approach

A thermodynamical analysis for the type IIB superstring in a pp-wave background is considered. The thermal Fock space is built and the temperature SUSY breaking appears naturally by analyzing the thermal vacuum. All the thermodynamical quantities are derived by evaluating matrix elements of operators in the thermal Fock space. This approach seems to be suitable to study thermal effects in the BMN correspondence context. (C) 2004 Elsevier B.V. All rights reserved.

Vacuum polarization effects in hyperon-rich dense matter - a nonperturbative treatment

We derive the equation of state (EOS) for electrically charged neutral dense matter using the quantum hadrodynamics (QHD) model. This is carried out in a non-perturbative manner including quantum corrections for baryons through a realignment of vacuum with baryon-antibaryon condensates. This yields the results of relativistic Hartree approximation of summing over baryonic tadpole diagrams. The quantum corrections from the scalar meson is also taken into account in a similar way. This leads to a softening of the EOS for the hyperonic matter. The formalism also allows Lis to make a self-consistent calculation of the in-medium sigma meson mass. The effects of such quantum corrections on the composition of charged neutral dense matter is considered. The effect of the resulting EOS on the structure of neutron stars is also studied.

Hadronic interactions from effective chiral Lagrangians of quarks and gluons

Effective chiral Lagrangians involving constituent quarks, Goldstone bosons and long-distance gluons are believed to describe the strong interactions in an intermediate energy region between the confinement scale and the chiral symmetry breaking scale. Baryons and mesons in such a description are bound states of constituent quarks. We discuss the combined use of the techniques of effective chiral field theory and of the field theoretic method known as Fock-Tani representation to derive effective hadron interactions. The Fock-Tani method is based on a change of representation by means of a unitary transformation such that the composite hadrons are redescribed by elementary-particle field operators. Application of the unitary transformation on the microscopic quark-quark interaction derived from a chiral effective Lagrangian leads to chiral effective interactions describing all possible processes involving hadrons and their constituents. The formalism is illustrated by deriving the one-pion-exchange potential between two nucleons using the quark-gluon effective chiral Lagrangian of Manohar and Georgi. We also present the results of a study of the saturation properties of nuclear matter using this formalism.

Mapping of composite hadrons into elementary hadrons and effective hadronic Hamiltonians

A mapping technique is used to derive in the context of constituent quark models effective Hamiltonians that involve explicit hadron degrees of freedom. The technique is based on the ideas of mapping between physical and ideal Fock spaces and shares similarities with the quasiparticle method of Weinberg. Starting with the Fock-space representation of single-hadron states, a change of representation is implemented by a unitary transformation such that composites are redescribed by elementary Bose and Fermi field operators in an extended Fock space. When the unitary transformation is applied to the microscopic quark Hamiltonian, effective, hermitian Hamiltonians with a clear physical interpretation are obtained. Applications and comparisons with other composite-particle formalisms of the recent literature are made using the nonrelativistic quark model. (C) 1998 Academic Press.

Conformal invariance of massless Duffin-Kemmer-Petiau theory in Riemannian spacetimes

We investigate the conformal invariance of massless Duffin-Kemmer-Petiau theory coupled to Riemannian spacetimes. We show that, as usual, in the minimal coupling procedure only the spin I sector of the theory - which corresponds to the electromagnetic field - is conformally invariant. We also show that the conformal invariance of the spin 0 sector can be naturally achieved by introducing a compensating term in the Lagrangian. Such a procedure - besides not modifying the spin I sector - leads to the well-known conformal coupling between the scalar curvature and the massless Klein-Gordon-Fock field. Going beyond the Riemannian spacetimes, we briefly discuss the effects of a nonvanishing torsion in the scalar case.

Why Pair Production Cures Covariance in the Light-Front?

We show that the light-front vacuum is not trivial, and the Fock space for positive energy quanta solutions is not complete. As an example of this non triviality we have calculated the electromagnetic current for scalar bosons in the background field method were the covariance is restored through considering the complete Fock space of solutions.In this work we construct the electromagnetic current operator for a system composed of two free bosons. The technique employed to deduce these operators is through the definition of global propagators in the light front when a background electromagnetic field acts on one of the particles.

Effective potential in curved space and cut-off regularizations

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Study of the (D)over-barN Interaction in a QCD Coulomb Gauge Quark Model

We study the (D) over barN interaction at low energies with a quark model inspired in the QCD Hamiltonian in Coulomb gauge. The model Hamiltonian incorporates a confining Coulomb potential extracted from a self-consistent quasiparticle method for the gluon degrees of freedom, and transverse-gluon hyperfine interaction consistent with a finite gluon propagator in the infrared. Initially a constituent-quark mass function is obtained by solving a gap equation and baryon and meson bound-states are obtained in Fock space using a variational calculation. Next, having obtained the constituent-quark masses and the hadron waves functions, an effective meson-nucleon interaction is derived from a quark-interchange mechanism. This leads to a short range meson-baryon interaction and to describe long-distance physics vector- and scalar-meson exchanges described by effective Lagrangians are incorporated. The derived effective (D) over barN potential is used in a Lippmann-Schwinger equation to obtain phase shifts. The results are compared with a recent similar calculation using the nonrelativistic quark model.

Hadron-hadron interactions in Coulomb gauge QCD

We describe the derivation of an effective Hamiltonian which involves explicit hadron degrees of freedom and consistently combines chiral symmetry and color confinement. We use a method known as Fock-Tani (FT) representation and a quark model formulated in the context of Coulomb gauge QCD. Using this Hamiltonian, we evaluate the dissociation cross section of J/psi in collision with rho.

Reduction of erythroid progenitors in protein-energy malnutrition

Protein-energy malnutrition is a syndrome in which anaemia together with multivitamin and mineral deficiency may be present. The pathophysiological mechanisms involved have not, however, yet been completely elucidated. The aim of the present study was to evaluate the pathophysiological processes that occur in this anaemia in animals that were submitted to protein-energy malnutrition, in particular with respect to Fe concentration and the proliferative activity of haemopoietic cells. For this, histological, histochemical, cell culture and immunophenotyping techniques were used. Two-month-old male Swiss mice were submitted to protein-energy malnutrition with a low-protein diet (20g/kg) compared with control diet (400 g/kg). When the experimental group had attained a 20% loss of their original body weight, the animals from both groups received, intravenously, 20IU erythropoietin every other day for 14 d. Malnourished animals showed a decrease in red blood cells, Hb concentration and reticulocytopenia, as well as severe bone marrow and splenic atrophy. The results for serum Fe, total Fe-binding capacity, transferrin and erythropoietin in malnourished animals were no different from those of the control animals. Fe reserves in the spleen, liver and bone marrow were found to be greater in the malnourished animals. The mixed colony-forming unit assays revealed a smaller production of granulocyte-macrophage colony-forming units, erythroid burst-forming units, erythroid colony-forming units and CD45, CD117, CD119 and CD71 expression in the bone marrow and spleen cells of malnourished animals. These findings suggest that, in this protein-energy malnutrition model, anaemia is not caused by Fe deficiency or erythropoietin deficiency, but is a result of ineffective erythropoiesis.