81 resultados para electronic spectrum


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Nonlocal approximations for the electronic exchange and correlation effects are used to compute, within density-functional theory, the polarizability and surface-plasma frequencies of small jelliumlike alkali-metal clusters. The results are compared with those obtained using the local-density approximation and with available experimental data, showing the relevance of these effects in obtaining an accurate description of the surface response of metallic clusters.

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Time-dependent correlation functions and the spectrum of the transmitted light are calculated for absorptive optical bistability taking into account phase fluctuations of the driving laser. These fluctuations are modeled by an extended phase-diffusion model which introduces non-Markovian effects. The spectrum is obtained as a superposition of Lorentzians. It shows qualitative differences with respect to the usual calculation in which phase fluctuations of the driving laser are neglected.

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We present a systematic study of ground state and spectroscopic properties of many-electron nanoscopic quantum rings. Addition energies at zero magnetic field (B) and electrochemical potentials as a function of B are given for a ring hosting up to 24 electrons. We find discontinuities in the excitation energies of multipole spin and charge density modes, and a coupling between the charge and spin density responses that allow to identify the formation of ferromagnetic ground states in narrow magnetic field regions. These effects can be observed in Raman experiments, and are related to the fractional Aharonov-Bohm oscillations of the energy and of the persistent current in the ring

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We obtain the next-to-next-to-leading-logarithmic renormalization-group improvement of the spectrum of hydrogenlike atoms with massless fermions by using potential NRQED. These results can also be applied to the computation of the muonic hydrogen spectrum where we are able to reproduce some known double logarithms at O(m¿s6). We compare with other formalisms dealing with logarithmic resummation available in the literature.

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One-dimensional arrays of nonlinear electronic circuits are shown to support propagation of pulses when operating in a locally bistable regime, provided the circuits are under the influence of a global noise. These external random fluctuations are applied to the parameter that controls the transition between bistable and monostable dynamics in the individual circuits. As a result, propagating fronts become destabilized in the presence of noise, and the system self-organizes to allow the transmission of pulses. The phenomenon is also observed in weakly coupled arrays, when propagation failure arises in the absence of noise.

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We calculate the chemical potential ¿0 and the effective mass m*/m3 of one 3He impurity in liquid 4He. First a variational wave function including two- and three-particle dynamical correlations is adopted. Triplet correlations bring the computed values of ¿0 very close to the experimental results. The variational estimate of m*/m3 includes also backflow correlations between the 3He atom and the particles in the medium. Different approximations for the three-particle distribution function give almost the same values for m*/m3. The variational approach underestimates m*/m3 by ~10% at all of the considered densities. Correlated-basis perturbation theory is then used to improve the wave function to include backflow around the particles of the medium. The perturbative series built up with one-phonon states only is summed up to infinite order and gives results very close to the variational ones. All the perturbative diagrams with two independent phonons have then been summed to compute m*/m3. Their contribution depends to some extent on the form used for the three-particle distribution function. When the scaling approximation is adopted, a reasonable agreement with the experimental results is achieved.

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We propose a method to obtain a single centered correlation with use of a joint transform correlator. We analyze the required setup to carry out the whole process optically, and we also present experimental results.

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The structural and electronic properties of Cu2O have been investigated using the periodic Hartree-Fock method and a posteriori density-functional corrections. The lattice parameter, bulk modulus, and elastic constants have been calculated. The electronic structure of and bonding in Cu2O are analyzed and compared with x-ray photoelectron spectroscopy spectra, showing a good agreement for the valence-band states. To check the quality of the calculated electron density, static structure factors and Compton profiles have been calculated, showing a good agreement with the available experimental data. The effective electron and hole masses have been evaluated for Cu2O at the center of the Brillouin zone. The calculated interaction energy between the two interpenetrated frameworks in the cuprite structure is estimated to be around -6.0 kcal/mol per Cu2O formula. The bonding between the two independent frameworks has been analyzed using a bimolecular model and the results indicate an important role of d10-d10 type interactions between copper atoms.

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We obtain the photon spectrum induced by a cosmic background of unstable neutrinos. We study the spectrum in a variety of cosmological scenarios and also we allow for the neutrinos having a momentum distribution (only a critical matter-dominated universe and neutrinos at rest have been considered until now). Our results can be helpful when extracting bounds on neutrino electric and magnetic moments from cosmic photon background observations.

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Background: Limited data on a short series of patients suggest that lymphocytic enteritis (classically considered as latent coeliac disease) may produce symptoms of malabsorption, although the true prevalence of this situation is unknown. Serological markers of coeliac disease are of little diagnostic value in identifying these patients. Aims: To evaluate the usefulness of human leucocyte antigen-DQ2 genotyping followed by duodenal biopsy for the detection of gluten-sensitive enteropathy in first-degree relatives of patients with coeliac disease and to assess the clinical relevance of lymphocytic enteritis diagnosed with this screening strategy. Patients and methods: 221 first-degree relatives of 82 DQ2+ patients with coeliac disease were consecutively included. Duodenal biopsy (for histological examination and tissue transglutaminase antibody assay in culture supernatant) was carried out on all DQ2+ relatives. Clinical features, biochemical parameters and bone mineral density were recorded. Results: 130 relatives (58.8%) were DQ2+, showing the following histological stages: 64 (49.2%) Marsh 0; 32 (24.6%) Marsh I; 1 (0.8%) Marsh II; 13 (10.0%) Marsh III; 15.4% refused the biopsy. 49 relatives showed gluten sensitive enteropathy, 46 with histological abnormalities and 3 with Marsh 0 but positive tissue transglutaminase antibody in culture supernatant. Only 17 of 221 relatives had positive serological markers. Differences in the diagnostic yield between the proposed strategy and serology were significant (22.2% v 7.2%, p<0.001). Relatives with Marsh I and Marsh II¿III were more often symptomatic (56.3% and 53.8%, respectively) than relatives with normal mucosa (21.1%; p=0.002). Marsh I relatives had more severe abdominal pain (p=0.006), severe distension (p=0.047) and anaemia (p=0.038) than those with Marsh 0. The prevalence of abnormal bone mineral density was similar in relatives with Marsh I (37%) and Marsh III (44.4%). Conclusions: The high number of symptomatic patients with lymphocytic enteritis (Marsh I) supports the need for a strategy based on human leucocyte antigen-DQ2 genotyping followed by duodenal biopsy in relatives of patients with coeliac disease and modifies the current concept that villous atrophy is required to prescribe a gluten-free diet.

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The electronic structure of the wurtzite-type phase of aluminum nitride has been investigated by means of periodic ab initio Hartree-Fock calculations. The binding energy, lattice parameters (a,c), and the internal coordinate (u) have been calculated. All structural parameters are in excellent agreement with the experimental data. The electronic structure and bonding in AlN are analyzed by means of density-of-states projections and electron-density maps. The calculated values of the bulk modulus, its pressure derivative, the optical-phonon frequencies at the center of the Brillouin zone, and the full set of elastic constants are in good agreement with the experimental data.