998 resultados para Theoretische Chemie, Coupled-Cluster-Theorie


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There has been much recent interest in engineering the phenomenon of synchronization in coupled micro-/nano-scale oscillators for applications ranging from precision time and frequency references to new approaches to information processing. This paper presents descriptive modelling detail and further experimental validation of the phenomenon of mutual synchronization in coupled MEMS oscillators building upon recent experimental validation of this concept by the present authors. In particular, the underlying dependence of the observation of synchronization on system parameters is studied through numerical and analytical modelling while considering essential nonlinearities in both the resonator and circuit domain. Experimental results demonstrating synchronized response are elaborated based on the realization of electrically coupled MEMS resonator based square-wave oscillators. The experimental results on frequency entrainment are found to be in general agreement with results obtained through analytical modeling and numerical simulation. The concept presented here is scalable and could be used to investigate the dynamics of large-arrays of coupled MEMS oscillators. © 2014 AIP Publishing LLC.

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Previous studies have reported that different schemes for coupling Monte Carlo (MC) neutron transport with burnup and thermal hydraulic feedbacks may potentially be numerically unstable. This issue can be resolved by application of implicit methods, such as the stochastic implicit mid-point (SIMP) methods. In order to assure numerical stability, the new methods do require additional computational effort. The instability issue however, is problem-dependent and does not necessarily occur in all cases. Therefore, blind application of the unconditionally stable coupling schemes, and thus incurring extra computational costs, may not always be necessary. In this paper, we attempt to develop an intelligent diagnostic mechanism, which will monitor numerical stability of the calculations and, if necessary, switch from simple and fast coupling scheme to more computationally expensive but unconditionally stable one. To illustrate this diagnostic mechanism, we performed a coupled burnup and TH analysis of a single BWR fuel assembly. The results indicate that the developed algorithm can be easily implemented in any MC based code for monitoring of numerical instabilities. The proposed monitoring method has negligible impact on the calculation time even for realistic 3D multi-region full core calculations. © 2014 Elsevier Ltd. All rights reserved.

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Excavation works in urban areas require a preliminary risk damage assessment. In historical cities, the prediction of building response to settlements is necessary to reduce the risk of damage of the architectural heritage. The current method used to predict the building damage due to ground deformations is the Limiting Tensile Strain Method (LTSM). This method is based on an uncoupled soil-structure analysis, in which the building is modelled as an elastic beam subject to imposed greenfield settlements and the induced tensile strains are compared with a limit value for the material. This approach neglects many factors which play an important rule in the response of the structure to tunneling induced settlements. In this paper, the possibility to apply a settlement risk assessment derived from the seismic vulnerability approach is considered. The parameters that influence the structural response to settlements can be defined through numerical coupled analyses which take into account the nonlinear behaviour of masonry and the soil-structure interaction.

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Coupled microcircular resonators tangentially coupled to a bus waveguide, which is between the resonators, are numerically investigated by the finite-difference time-domain technique. For symmetrically coupled microcircular resonators with refractive index of 3.2, radius of 2 mu m, and width of the bus waveguide of 0.4 mu m, a mode Q factor of the order of 105 is obtained for a mode at the frequency of 243 THz. An output coupling efficiency of as high as 0.99 is calculated for a mode with a Q factor ranging from 10(3) to 10(4). The mode Q factor is 2 orders larger than that of the modes confined in a single circular resonator tangentially coupled to the same bus waveguide. Furthermore, the high Q traveling modes in the coupled microcircular resonators are suitable for optical single processing.

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Microcylinder resonators with multiple ports connected to waveguides are investigated by 2D finite-difference time-domain (FDTD) simulation for realizing microlasers with multiple outputs. For a 10 mu m radius microcylinder with a refractive index of 3.2 and three 2 mu m wide waveguides, confined mode at the wavelength of 1542.3 nm can have a mode Q factor of 6.7 x 10(4) and an output coupling efficiency of 0.76. AlGaInAs/InP microcylinder lasers with a radius of 10 mu m and a 2 mu m wide output waveguide are fabricated by planar processing techniques. Continuous-wave electrically injected operation is realized with a threshold current of 4 mA at room temperature, and the jumps of output power are observed accompanying a lasing mode transformation.

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We have fabricated and characterized GaN-based vertical cavity surface emitting lasers (VCSELs) with a unique active region structure, in which three sets of InGaN asymmetric coupled quantum wells are placed in a half-wavelength (0.5 lambda) length. Lasing action was achieved under optical pumping at room temperature with a threshold pumping energy density of about 6.5 mJ/cm(2). The laser emitted a blue light at 449.5 nm with a narrow linewidth below 0.1 nm and had a high spontaneous emission factor of about 3.0x10(-2). The results indicate that this active region structure is useful in reducing the process difficulties and improving the threshold characteristics of GaN-based VCSELs.

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We theoretically investigate the electron transport and spin polarization of two coupled quantum wells with Dresselhaus spin-orbit interaction. In analogy with the optical dual-channel directional coupler, the resonant tunneling effect is treated by the coupled-mode equations. We demonstrate that spin-up and -down electrons can be completely separated from each other for the system with an appropriate system geometry and a controllable barrier. Our result provides a new approach to construct spin-switching devices without containing any magnetic materials or applying a magnetic field. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2981204]

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Coherence evolution and echo effect of an electron spin, which is coupled inhomogeneously to an interacting one-dimensional finite spin bath via hyperfine-type interaction, are studied using the adaptive time-dependent density-matrix renormalization group method. It is found that the interplay of the coupling inhomogeneity and the transverse intrabath interactions results in two qualitatively different coherence evolutions, namely, a coherence-preserving evolution characterized by periodic oscillation and a complete decoherence evolution. Correspondingly, the echo effects induced by an electron-spin flip at time tau exhibit stable recoherence pulse sequence for the periodic evolution and a single peak at root 2 tau for the decoherence evolution, respectively. With the diagonal intrabath interaction included, the specific feature of the periodic regime is kept, while the root 2 tau-type echo effect in the decoherence regime is significantly affected. To render the experimental verifications possible, the Hahn echo envelope as a function of tau is calculated, which eliminates the inhomogeneous broadening effect and serves for the identification of the different status of the dynamic coherence evolution, periodic versus decoherence.

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We obtained a low density of coupled InAs/GaAs quantum dots (QDs) with an emission wavelength of around 1.3 mu m at room temperature. Atomic force microscopy and transmission electronic microscopy reveal that the dot size difference and the lateral displacement between the two dots are related to the spacer thickness. Spectroscopy of the coupled QD ensembles is considerably influenced by the spacer thickness.

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Current fluctuations can provide additional insight into quantum transport in mesoscopic systems. The present work is carried out for the fluctuation properties of transport through a pair of coupled quantum dots which are connected with ferromagnetic electrodes. Based on an efficient particle-number-resolved master equation approach, we are concerned with not only fluctuations of the total charge and spin currents, but also of each individual spin-dependent component. As a result of competition among the spin polarization, Coulomb interaction, and dot-dot tunnel coupling, rich behaviors are found for the self- and mutual-correlation functions of the spin-dependent currents.

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This paper presents a novel scheme to monolithically integrate an evanescently-coupled uni-travelling carrier photodiode with a planar short multimode waveguide structure and a large optical cavity electroabsorption modulator based on a multimode waveguide structure. By simulation, both electroabsorption modulator and photodiode show excellent optical performances. The device can be fabricated with conventional photolithography, reactive ion etching, and chemical wet etching.

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We investigate theoretically the spin splitting of the exciton states in semiconductor coupled quantum dots (CQDs) containing a single magnetic ion. We find that the spin splitting can be switched on/off in the CQDs via the sp-d exchange interaction using the electric field. An interesting bright-to-dark exciton transition can be found and it significantly affects the photoluminescence spectrum. This phenomenon is induced by the transition of the ground exciton state, arising from the hole mixing effect, between the bonding and antibonding states. (C) 2008 American Institute of Physics.

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The Rashba spin splitting of the minibands of coupled InAs/GaAs pyramid quantum dots is investigated using the k center dot p method and valence force field model. The Rashba splitting of the two dimensional miniband in the lateral directions is found due to the structure inversion asymmetry in the vertical direction while the miniband in the vertical direction has no Rashba spin splitting. As the space between dots increases, the Rashba coefficients decrease and the conduction-band effective mass increases. This Rashba spin splitting of the minibands will significantly affect the spin transport properties between quantum dots. (C) 2008 American Institute of Physics.

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Strongly vertically coupled InAs/GaAs quantum dots (QDs) with modulation doping are investigated, and polarization dependence of two-color absorptions was observed. Analysis of photoluminescence (PL) and absorption spectra shows that s-polarized absorptions at. 10.0 and 13.4 mu m, stem from the first excited state E-1 and the second excited state E-2 in the QDs to the bound state E-InGaAs in the InGaAs spacer, respectively, whereas p-polarized absorptions at 10.0 and 8.2 mu m stem from the first excited state E-1 and the ground E-g in the QDs to the bound state E-InGaAs in the InGaAs spacer, respectively. These measurements illustrate that transitions from excited states are more sensitive to normal incidence, which are very important in designing QD infrared detector. (C) 2007 Elsevier B.V. All rights reserved.

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We designed a two-dimensional coupled photonic crystal resonator array with hexagonal lattice. The calculation by plane-wave-expansion method shows that the dispersion curve of coupled cavity modes in the bandgap are much flattened in all directions in the reciprocal space. We simulated the transmission spectra of transverse electric (TE) wave along the Gamma K direction. Compared with the PC single cavity structure, the transmission ratio of the coupled cavity array increases more than three orders of magnitude, while the group velocity decreases to below 1/10, reaching 0.007c. The slow wave effect has potential application in the field of miniaturized tunable optical delay components and low-threshold photonic crystal lasers.