Fluctuations of doublet splittings using the annular billiard

We study the statistical distribution of quantum energy splittings due to a dynamical tunneling. The system. The annular billiard, has whispering quasimodes due to a discrete symmetry that exists even when chaos is present in the underlying classical dynamics. Symmetric and antisymmetric combinations of these quasimodes correspond to quantum doublet states whose degeneracies decrease as the circles become more eccentric. We construct numerical ensembles composed of splittings for two distinct regimes, one which we call semiclassical for high quantum numbers and high energies where the whispering regions are connected by chaos, and other which we call quantal for low quantum numbers, low energies, and near integrable where dynamical tunneling is not a dominant mechanism. In both cases we observe a variation on the fluctuation amplitudes, but their mean behaviors follow the formula of Leyvraz and Ullmo [J. Phys. A 29, 2529 (1996)]. A description of a three-level collision involving a doublet and a singlet is also provided through a numerical example.

BaZrO3 Photoluminescence Property: An Ab Initio Analysis of Structural Deformation and Symmetry Changes

This article reports a theoretical study based on experimental results for barium zirconate, BaZrO3 (BZ) thin films, using periodic mechanic quantum calculations to analyze the symmetry change in a structural order-disorder simulation. Four periodic models were simulated using CRYSTAL98 code to represent the ordered and disordered BZ structures. The results were analyzed in terms of the energy level diagrams and atomic orbital distributions to explain and understand the BZ photoluminescence properties (PL) at room temperature for the disordered structure based on structural deformation and symmetry changes. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 111: 694-701, 2011

Phase separation suppression in InGaN epitaxial layers due to biaxial strain

Phase separation suppression due to external biaxial strain is observed in InxGa1-xN alloy layers by Raman scattering spectroscopy. The effect is taking place in thin epitaxial layers pseudomorphically grown by molecular-beam epitaxy on unstrained GaN(001) buffers. Ab initio calculations carried out for the alloy free energy predict and Raman measurements confirm that biaxial strain suppress the formation of phase-separated In-rich quantum dots in the InxGa1-xN layers. Since quantum dots are effective radiative recombination centers in InGaN, we conclude that strain quenches an important channel of light emission in optoelectronic devices based on pseudobinary group-III nitride semiconductors. (C) 2002 American Institute of Physics.

ONIOM study of dissociated hydrogen and water on ZnO surface

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Combined (13)C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A

Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naptho-gamma-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data ((13)C NMR chemical shifts and interatomic geometries) were found to be in reasonable agreement with theoretical ones, obtained at B3LYP level for three different basis sets (6-31G/6-31G(d)/6-31G(d,p)). Additionally, the dipolar moments calculation allowed explaining the different solubility for these molecules. The (13)C NMR theoretical chemical shifts were calculated with the GIAO method and the solvent effects were taken into account by means of the PCM approximation. In this work, the DFT/GIAO methodology shows to be a reliable tool in the assignment of experimental NMR chemical shifts of similar molecules. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 108: 2408-2416, 2008.

Shielding quantum discord through continuous dynamical decoupling

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

Expanding the class of conditionally exactly solvable potentials

Recently a class of quantum-mechanical potentials was presented that is characterized by the fact that they are exactly solvable only when some of their parameters are fixed to a convenient value, so they were christened as conditionally exactly solvable potentials. Here we intend to expand this class by introducing examples in two dimensions. As a byproduct of our search, we found also another exactly solvable potential. © 1994 The American Physical Society.

Electrodynamics of helium with retardation and self-interaction effects

We show that an extra constant of motion with an analytic form can exist in the neighborhood of some discrete circular orbits of helium when one includes retardation and self-interaction effects. The energies of these discrete stable circular orbits are in the correct atomic magnitude. The highest frequency in the stable manifold of one such orbit agrees with the highest frequency sharp line of parahelium to within 2%. The generic term of the frequency in the stable manifold to higher orbits is also in agreement with the asymptotic form of quantum mechanics for helium.

Nonforward parton distributions of the pion within an effective single instanton approximation

We develop a relativistic quark model for pion structure, which incorporates the nontrivial structure of the vacuum of quantum chromodynamics as modelled by instantons. Pions are bound states of quarks and the strong quark-pion vertex is determined from an instanton induced effective Lagrangian. The interaction of the constituents of the pion with the external electromagnetic field is introduced in gauge invariant form. The parameters of the model, i.e., effective instanton radius and constituent quark mass, are obtained from the vacuum expectation values of the lowest dimensional quark and gluon operators and the low-energy observables of the pion. We apply the formalism to the calculation of the pion form factor by means of the isovector nonforward parton distributions and find agreement with the experimental data. © 2000 Elsevier Science B.V.

Scaling limit of virtual states of triatomic systems

Natural scales determine the physics of quantum few-body systems with short-range interactions. Thus, the scaling limit is found when the ratio between the scattering length and the interaction range tends to infinity, while the ratio between the physical scales are kept fixed. From the formal point of view, the relation of the scaling limit and the renormalization aspects of a few-body model with a zero-range interaction, through the derivation of subtracted three-body T-matrix equations that are renormalization-group invariant.

The complete genome sequence of Chromobacterium violaceum reveals remarkable and exploitable bacterial adaptability

Chromobacterium violaceum is one of millions of species of free-living microorganisms that populate the soil and water in the extant areas of tropical biodiversity around the world. Its complete genome sequence reveals (i) extensive alternative pathways for energy generation, (ii) ≈500 ORFs for transport-related proteins, (iii) complex and extensive systems for stress adaptation and motility, and (iv) wide-spread utilization of quorum sensing for control of inducible systems, all of which underpin the versatility and adaptability of the organism. The genome also contains extensive but incomplete arrays of ORFs coding for proteins associated with mammalian pathogenicity, possibly involved in the occasional but often fatal cases of human C. violaceum infection. There is, in addition, a series of previously unknown but important enzymes and secondary metabolites including paraquat-inducible proteins, drug and heavy-metal-resistance proteins, multiple chitinases, and proteins for the detoxification of xenobiotics that may have biotechnological applications.

Merging higher derivative gravity and quantum mechanics

The most general quantum mechanical wave equation for a massive scalar particle in a metric generated by a spherically symmetric mass distribution is considered within the framework of higher derivative gravity (HDG). The exact effective Hamiltonian is constructed and the significance of the various terms is discussed using the linearized version of the above-mentioned theory. Not only does this analysis shed new light on the long standing problem of quantum gravity concerning the exact nature of the coupling between a massive scalar field and the background geometry, it also greatly improves our understanding of the role of HDG's coupling parameters in semiclassical calculations.

Antioxidant activity of flavonols

In this work we use a single new electronic index to describe the antioxidant activity of the flavonols, a special class of flavonoids. We also try to predict theoretically the antioxidant activity of some yet nonisolated flavonols. © 2003 Wiley Periodicals, Inc.

Quantum topology change and large-N gauge theories

We study a model for dynamical localization of topology using ideas from non-commutative geometry and topology in quantum mechanics. We consider a collection X of N one-dimensional manifolds and the corresponding set of boundary conditions (self-adjoint extensions) of the Dirac operator D. The set of boundary conditions encodes the topology and is parameterized by unitary matrices g. A particular geometry is described by a spectral triple x(g) = (A X, script H sign X, D(g)). We define a partition function for the sum over all g. In this model topology fluctuates but the dimension is kept fixed. We use the spectral principle to obtain an action for the set of boundary conditions. Together with invariance principles the procedure fixes the partition function for fluctuating topologies. The model has one free-parameter β and it is equivalent to a one plaquette gauge theory. We argue that topology becomes localized at β = ∞ for any value of N. Moreover, the system undergoes a third-order phase transition at β = 1 for large-N. We give a topological interpretation of the phase transition by looking how it affects the topology. © SISSA/ISAS 2004.

Meta-heuristic approaches for a soft drink industry problem

The present paper evaluates meta-heuristic approaches to solve a soft drink industry problem. This problem is motivated by a real situation found in soft drink companies, where the lot sizing and scheduling of raw materials in tanks and products in lines must be simultaneously determined. Tabu search, threshold accepting and genetic algorithms are used as procedures to solve the problem at hand. The methods are evaluated with a set of instance already available for this problem. This paper also proposes a new set of complex instances. The computational results comparing these approaches are reported. © 2008 IEEE.