Exchange potential from the common energy denominator approximation for the Kohn-Sham Green's function: Application to (hyper)polarizabilities of molecular chains

An approximate Kohn-Sham (KS) exchange potential v(xsigma)(CEDA) is developed, based on the common energy denominator approximation (CEDA) for the static orbital Green's function, which preserves the essential structure of the density response function. v(xsigma)(CEDA) is an explicit functional of the occupied KS orbitals, which has the Slater v(Ssigma) and response v(respsigma)(CEDA) potentials as its components. The latter exhibits the characteristic step structure with "diagonal" contributions from the orbital densities \psi(isigma)\(2), as well as "off-diagonal" ones from the occupied-occupied orbital products psi(isigma)psi(j(not equal1)sigma). Comparison of the results of atomic and molecular ground-state CEDA calculations with those of the Krieger-Li-Iafrate (KLI), exact exchange (EXX), and Hartree-Fock (HF) methods show, that both KLI and CEDA potentials can be considered as very good analytical "closure approximations" to the exact KS exchange potential. The total CEDA and KLI energies nearly coincide with the EXX ones and the corresponding orbital energies epsilon(isigma) are rather close to each other for the light atoms and small molecules considered. The CEDA, KLI, EXX-epsilon(isigma) values provide the qualitatively correct order of ionizations and they give an estimate of VIPs comparable to that of the HF Koopmans' theorem. However, the additional off-diagonal orbital structure of v(xsigma)(CEDA) appears to be essential for the calculated response properties of molecular chains. KLI already considerably improves the calculated (hyper)polarizabilities of the prototype hydrogen chains H-n over local density approximation (LDA) and standard generalized gradient approximations (GGAs), while the CEDA results are definitely an improvement over the KLI ones. The reasons of this success are the specific orbital structures of the CEDA and KLI response potentials, which produce in an external field an ultranonlocal field-counteracting exchange potential. (C) 2002 American Institute of Physics.

Economic optimization of wind farms in function of the cost of energy produced

Esta tese apresenta um estudo sobre otimização económica de parques eólicos, com o objetivo de obter um algoritmo para otimização económica de parques eólicos através do custo da energia produzida. No estudo utilizou-se uma abordagem multidisciplinar. Inicialmente, apresentam-se as principais tecnologias e diferentes arquiteturas utilizadas nos parques eólicos. Bem como esquemas de funcionamento e gestão dos parques. São identificadas variáveis necessárias e apresenta-se um modelo dimensionamento para cálculo dos custos da energia produzida, tendo-se dado ênfase às instalações onshore e ligados a rede elétrica de distribuição. É feita uma análise rigorosa das características das topologias dos aerogeradores disponíveis no mercado, e simula-se o funcionamento de um parque eólico para testar a validade dos modelos desenvolvidos. Também é implementado um algoritmo para a obtenção de uma resposta otimizada para o ciclo de vida económico do parque eólico em estudo. A abordagem proposta envolve algoritmos para otimização do custo de produção com multiplas funções objetivas com base na descrição matemática da produção de eletricidade. Foram desenvolvidos modelos de otimização linear, que estabelece a ligação entre o custo económico e a produção de eletricidade, tendo em conta ainda as emissões de CO2 em instrumentos de política energética para energia eólica. São propostas expressões para o cálculo do custo de energia com variáveis não convencionais, nomeadamente, para a produção variável do parque eólico, fator de funcionamento e coeficiente de eficiência geral do sistema. Para as duas últimas, também é analisado o impacto da distribuição do vento predominante no sistema de conversão de energia eólica. Verifica-se que os resultados obtidos pelos algoritmos propostos são similares às obtidas por demais métodos numéricos já publicados na comunidade científica, e que o algoritmo de otimização económica sofre influência significativa dos valores obtidos dos coeficientes em questão. Finalmente, é demonstrado que o algoritmo proposto (LCOEwso) é útil para o dimensionamento e cálculo dos custos de capital e O&M dos parques eólicos com informação incompleta ou em fase de projeto. Nesse sentido, o contributo desta tese vem ser desenvolver uma ferramenta de apoio à tomada de decisão de um gestor, investidor ou ainda agente público em fomentar a implantação de um parque eólico.

Synechococcus sp. PCC 7002 CpcB lyase null mutations alter phycocyanin chromophore function and, consequently, affect the redistribution of excitation energy via the light state transition /

Phycobilisomes are the major light harvesting complexes for cyanobacteria and phycocyanin is the primary phycobiliprotein of the phycobilisome rod. The phycocyanobilin lyases responsible for chromophorylating the phycocyanin p subunit (CpcB) have been recently identified in the cyanobacterium Synechococcus sp. PCC 7002. Surprisingly, mutants missing the CpcB lyases were nevertheless capable of producing pigmented phycocyanin. 10K absorbance measurements revealed that the energy states of the p phycocyanin chromophores were only subtly shifted; however, 77K steady state fluorescence emission spectroscopy showed excitation energy transfer involving the targeted chromophores to be highly disrupted. Such evidence suggests that phycobilin orientation within the binding domain is specifically modified. We hypothesized that alternate, less specific lyases are able to act on the p binding sites. A phycocyanin linker-polypeptide deficient mutant was similarly characterized. The light state transition, a short term adaptation of the photosynthetic light harvesting apparatus resulting in the redistribution of excitation energy among the photo systems, was shown to be dominated by the reallocation of phycocyanin-absorbed excitation energy. Treatment with a high M phosphate buffer effectively prevented the redistribution of both chlorophyll a- and phycobilisome- absorbed excitation energy, suggesting that the two effects are not strictly independent. The mutant strains required a larger redistribution of excitation energy between light states, perhaps to compensate for their loss in phycobilisome antenna function.

Velocity discrimination of angular motion at different frequencies in individuals with normal vestibular function

The purpose of this study was to evaluate discrimination of angular velocity in individuals with normal vestibular function using a newly developed adaptive psychophysical measure. Vestibular psychophysical testing may complement existing clinical measures in diagnosing and treating patients with imbalance.

Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction

The rovibration partition function of CH4 was calculated in the temperature range of 100-1000 K using well-converged energy levels that were calculated by vibrational-rotational configuration interaction using the Watson Hamiltonian for total angular momenta J=0-50 and the MULTIMODE computer program. The configuration state functions are products of ground-state occupied and virtual modals obtained using the vibrational self-consistent field method. The Gilbert and Jordan potential energy surface was used for the calculations. The resulting partition function was used to test the harmonic oscillator approximation and the separable-rotation approximation. The harmonic oscillator, rigid-rotator approximation is in error by a factor of 2.3 at 300 K, but we also propose a separable-rotation approximation that is accurate within 2% from 100 to 1000 K. (C) 2004 American Institute of Physics.

Cost function for sub-agent elements in multi-agent energy management system

Distributed generation plays a key role in reducing CO2 emissions and losses in transmission of power. However, due to the nature of renewable resources, distributed generation requires suitable control strategies to assure reliability and optimality for the grid. Multi-agent systems are perfect candidates for providing distributed control of distributed generation stations as well as providing reliability and flexibility for the grid integration. The proposed multi-agent energy management system consists of single-type agents who control one or more gird entities, which are represented as generic sub-agent elements. The agent applies one control algorithm across all elements and uses a cost function to evaluate the suitability of the element as a supplier. The behavior set by the agent's user defines which parameters of an element have greater weight in the cost function, which allows the user to specify the preference on suppliers dynamically. This study shows the ability of the multi-agent energy management system to select suppliers according to the selection behavior given by the user. The optimality of the supplier for the required demand is ensured by the cost function based on the parameters of the element.

Angular momentum and energy-momentum densities as gauge currents

If we replace the general spacetime group of diffeomorphisms by transformations taking place in the tangent space, general relativity can be interpreted as a gauge theory, and in particular as a gauge theory for the Lorentz group. In this context, it is shown that the angular momentum and the energy-momentum tensors of a general matter field can be obtained from the invariance of the corresponding action integral under transformations taking place, not in spacetime, but in the tangent space, in which case they can be considered as gauge currents.

Vacuum energy as a c-function for theories with dynamically generated masses

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

3D calculation of Tucson-Melbourne 3NF effect in triton binding energy

As an application of the new realistic three-dimensional (3D) formalism reported recently for three-nucleon (3N) bound states, an attempt is made to study the effect of three-nucleon forces (3NFs) in triton binding energy in a non partial wave (PW) approach. The spin-isospin dependent 3N Faddeev integral equations with the inclusion of 3NFs, which are formulated as function of vector Jacobi momenta, specifically the magnitudes of the momenta and the angle between them, are solved with Bonn-B and Tucson-Melbourne NN and 3N forces in operator forms which can be incorporated in our 3D formalism. The comparison with numerical results in both, novel 3D and standard PW schemes, shows that non PW calculations avoid the very involved angular momentum algebra occurring for the permutations and transformations and it is more efficient and less cumbersome for considering the 3NF.

Observation of long-range, near-side angular correlations in proton-proton collisions at the LHC

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Energy and angular momentum of the gravitational field in the teleparallel geometry

The Hamiltonian formulation of the teleparallel equivalent of general relativity is considered. Definitions of energy, momentum and angular momentum of the gravitational field arise from the integral form of the constraint equations of the theory. In particular, the gravitational energy-momentum is given by the integral of scalar densities over a three-dimensional spacelike hypersurface. The definition for the gravitational energy is investigated in the context of the Kerr black hole. In the evaluation of the energy contained within the external event horizon of the Kerr black hole, we obtain a value strikingly close to the irreducible mass of the latter. The gravitational angular momentum is evaluated for the gravitational field of a thin, slowly rotating mass shell. © 2002 The American Physical Society.

Measurement of angular correlations of jets at s=1.96 TeV and determination of the strong coupling at high momentum transfers

We present a measurement of the average value of a new observable at hadron colliders that is sensitive to QCD dynamics and to the strong coupling constant, while being only weakly sensitive to parton distribution functions. The observable measures the angular correlations of jets and is defined as the number of neighboring jets above a given transverse momentum threshold which accompany a given jet within a given distance δR in the plane of rapidity and azimuthal angle. The ensemble average over all jets in an inclusive jet sample is measured and the results are presented as a function of transverse momentum of the inclusive jets, in different regions of δR and for different transverse momentum requirements for the neighboring jets. The measurement is based on a data set corresponding to an integrated luminosity of 0.7 fb -1 collected with the D0 detector at the Fermilab Tevatron Collider in pp- collisions at s=1.96 TeV. The results are well described by a perturbative QCD calculation in next-to-leading order in the strong coupling constant, corrected for non-perturbative effects. From these results, we extract the strong coupling and test the QCD predictions for its running over a range of momentum transfers of 50-400 GeV. © 2012 Elsevier B.V.

Observation of long-range, near-side angular correlations in pPb collisions at the LHC

Results on two-particle angular correlations for charged particles emitted in pPb collisions at a nucleon-nucleon center-of-mass energy of 5.02 TeV are presented. The analysis uses two million collisions collected with the CMS detector at the LHC. The correlations are studied over a broad range of pseudorapidity, η, and full azimuth, φ, as a function of charged particle multiplicity and particle transverse momentum, pT. In high-multiplicity events, a long-range (2<|δη|<4), near-side (δφ≈0) structure emerges in the two-particle δη-δφ correlation functions. This is the first observation of such correlations in proton-nucleus collisions, resembling the ridge-like correlations seen in high-multiplicity pp collisions at s=7 TeV and in AA collisions over a broad range of center-of-mass energies. The correlation strength exhibits a pronounced maximum in the range of pT=1-1.5 GeV/c and an approximately linear increase with charged particle multiplicity for high-multiplicity events. These observations are qualitatively similar to those in pp collisions when selecting the same observed particle multiplicity, while the overall strength of the correlations is significantly larger in pPb collisions. © 2012 CERN.