Development of basis sets to calculations of the electronic structure of YMnO3

The generator coordinate Hartree-Fock method was used to develop 20s17p, 30s20p14d, and 30s21p16d Gaussian basis sets for the O ((3)p), Mn (S-6), and Y (D-2) atoms, respectively. The Gaussian basis sets were contracted to 20s17p/9s7p, 30s20p14d/11s7p7d, and 30s21p16d/14s7p7d and utilized in calculations of total energy and orbital energies of the (MnO1+)-Mn-5 and (YO1+)-Y-3 fragments to evaluate its quality in molecular studies. Finally, the contracted basis set for O atom was supplemented with one polarization function of d symmetry and used along with the other contracted basis sets (for Mn and Y) to calculate dipole moments, total energy, and total atomic charges in YMnO3 in space group D-6h. The analysis of those properties showed that is reasonable to believe that YMnO3 present behavior of piezoelectric material. (C) 2003 Elsevier B.V. All rights reserved.

A revised taxonomy for time warp based distributed synchronization protocols

This paper presents an improved and updated taxonomy for Time Warp based distributed synchronization protocols. This taxonomy aims to allow the grouping of several optmistic distributed simulation synchronization protocols, with the objective to facilitate the task to decide which protocol is better for a specific simulation.

Evaluating distributed time-varying generation through a multiobjective index

In the last decade, distributed generation, with its various technologies, has increased its presence in the energy mix presenting distribution networks with challenges in terms of evaluating the technical impacts that require a wide range of network operational effects to be qualified and quantified. The inherent time-varying behavior of demand and distributed generation (particularly when renewable sources are used), need to be taken into account since considering critical scenarios of loading and generation may mask the impacts. One means of dealing with such complexity is through the use of indices that indicate the benefit or otherwise of connections at a given location and for a given horizon. This paper presents a multiobjective performance index for distribution networks with time-varying distributed generation which consider a number of technical issues. The approach has been applied to a medium voltage distribution network considering hourly demand and wind speeds. Results show that this proposal has a better response to the natural behavior of loads and generation than solely considering a single operation scenario.

Gaussian basis sets by generator coordinate Hartree-Fock method to ab initio calculations of electron affinities of enolates

The Generator Coordinate Hartree-Fock (GCHF) method is employed to generate uncontracted 15s and 18s11p gaussian basis sets for the H, C and O atoms, respectively. These basis sets are then contracted to 3s and 4s H atom and 6s5p, for C and O atoms by a standard procedure. For quality evaluation of contracted basis sets in molecular calculations, we have accomplished calculations of total and orbital energies in the Hartree-Fock-Roothaaii (HFR) approach for CH, C(2) and CO molecules. The results obtained with the uncontracted basis sets are compared with values obtained with the standard D95, 6-311G basis sets and with values reported in the literature. The 4s and 6s5p basis sets are enriched with polarization and diffuse functions for atoms of the parent neutral systems and of the enolates anions (cycloheptanone enolate, 2,5-dimethyleyelopentanone enolate, 4-heptanone enolate, and di-isopropyl ketone enolate) from the literature, in order to assess their performance in ab initio molecular calculations, and applied for calculations of electron affinities of the enolates. The calculations were performed at the DFT (BLYP and B3LYP) and HF levels and compared with the corresponding experimental values and with those obtained by using other 6-3 1 + +G((*)) and 6-311 + +G((*)) basis sets from literature. For the enolates studied, the differences between the electron affinities obtained with GCHF basis sets, at the B3LYP level, and the experimental values are -0.001, -0,014, -0.001, and -0.001 eV. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Optimal Contract Pricing of Distributed Generation in Distribution Networks

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Synthesis, X-ray Crystal Structure and Theoretical Calculations of Antileishmanial Neolignan Analogues

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Location and contract pricing of distributed generation using a genetic algorithm

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Ab Initio correlated all electron dirac-fock calculations for Eka-Francium Fluoride (E119F)

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

Comparison of Reactive Power Support in Distribution Networks Provided by Capacitor Banks and Distributed Generators

This paper presents a comparison of reactive power support in distribution networks provided by switched Capacitor Banks (CBs) and Distributed Generators (DGs). Regarding switched CBs, a Tabu Search metaheuristic algorithm is developed to determine their optimal operation with the objective of reducing the power losses in the lines on the system, while meeting network constraints. on the other hand, the optimal operation of DGs is analyzed through an evolutionary Multi-Objective (MO) programming approach. The objectives of such approach are the minimization of power losses and operation cost of the DGs. The comparison of the reactive power support provided by switched CBs and DGs is carried out using a modified IEEE 34 bus distribution test system.

Efficient Distributed Feedback Dye Laser in Silk Fibroin Films

We observed longitudinal single-mode operation in a distributed feedback dye laser consisting of silk fibroin films doped with Rhodamine 6G dye and infiltrated with silica or silver nanoparticles.

First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO3 and SrTiO3 perovskites

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

Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine

The electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component relativistic framework using the MOLFDIR program package. The potential energy curves of all possible 23 covalent states were calculated using relativistic complete open shell configuration interaction approach. In addition, four component multireference configuration interaction with single and double excitation calculations were performed in order to infer the effects due to dynamical correlation in vertical excitations. The calculated properties are in good agreement with the available experimental data.

Fuzzy distributed artificial intelligence systems

In this paper, we introduce a DAI approach called hereinafter Fuzzy Distributed Artificial Intelligence (FDAI). Through the use of fuzzy logic, we have been able to develop mechanisms that we feel may effectively improve current DAI systems, giving much more flexibility and providing the subsidies which a formal theory can bring. The appropriateness of the FDAI approach is explored in an important application, a fuzzy distributed traffic-light control system, where we have been able to aggregate and study several issues concerned with fuzzy and distributed artificial intelligence. We also present a number of current research directions necessary to develop the FDAI approach more fully.

Theory of non-steady state electrical characteristics of metal-insulator-metal structures with schottky barriers and exponentially distributed impurity states

We discuss non-steady state electrical characteristics of a metal-insulator-metal structure. We consider an exponential distribution (in energy) of impurity states in addition to impurity states at a single energy level within the depletion region. We discuss thermal as well as isothermal characteristics and present an expression for the temperature of maximum current (Tm) and a method to calculate the density of exponentially distributed impurity states. We plot the theoretical curves for various sets of parameters and the variation of Tm, and Im (maximum current) with applied potential for various impurity distributions. The present model can explain the available experimental results. Finally we compare the non-steady state characteristics in three cases: (i) impurity states only at a single energy level, (ii) uniform energetic distribution of impurity states, and (iii) exponential energetic distribution of impurity states.

Fuzzy sets in distributed traffic control

The task of controlling urban traffic requires flexibility, adaptability and handling uncertain information spread through the intersection network. The use of fuzzy sets concepts convey these characteristics to improve system performance. This paper reviews a distributed traffic control system built upon a fuzzy distributed architecture previously developed by the authors. The emphasis of the paper is on the application of the system to control part of Campinas downtown area. Simulation experiments considering several traffic scenarios were performed to verify the capabilities of the system in controlling a set of coupled intersections. The performance of the proposed system is compared with conventional traffic control strategies under the same scenarios. The results obtained show that the distributed traffic control system outperforms conventional systems as far as average queues, average delay and maximum delay measures are concerned.