953 resultados para DFT calculation


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The aim of this paper is to build the stated preference method into the social discount rate methodology. The first part of the paper presents the results of a survey about stated time preferences through pair-choice decision situations for various topics and time horizons. It is assumed that stated time preferences differ from calculated time preferences and that the extent of stated rates depends on the time period, and on how much respondents are financially and emotionally involved in the transactions. A significant question remains: how can the gap between the calculation and the results of surveys be resolved, and how can the real time preferences of individuals be interpreted using a social time preference rate. The second part of the paper estimates the social time preference rate for Hungary using the results of the survey, while paying special attention to the pure time preference component. The results suggest that the current method of calculation of the pure time preference rate does not reflect the real attitudes of individuals towards future generations.

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Finite Difference Time Domain (FDTD) Method and software are applied to obtain diffraction waves from modulated Gaussian plane wave illumination for right angle wedges and Fast Fourier Transform (FFT) is used to get diffraction coefficients in a wideband in the illuminated lit region. Theta and Phi polarization in 3-dimensional, TM and TE polarization in 2-dimensional cases are considered respectively for soft and hard diffraction coefficients. Results using FDTD method of perfect electric conductor (PEC) wedge are compared with asymptotic expressions from Uniform Theory of Diffraction (UTD). Extend the PEC wedges to some homogenous conducting and dielectric building materials for diffraction coefficients that are not available analytically in practical conditions. ^

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Cloud computing enables independent end users and applications to share data and pooled resources, possibly located in geographically distributed Data Centers, in a fully transparent way. This need is particularly felt by scientific applications to exploit distributed resources in efficient and scalable way for the processing of big amount of data. This paper proposes an open so- lution to deploy a Platform as a service (PaaS) over a set of multi- site data centers by applying open source virtualization tools to facilitate operation among virtual machines while optimizing the usage of distributed resources. An experimental testbed is set up in Openstack environment to obtain evaluations with different types of TCP sample connections to demonstrate the functionality of the proposed solution and to obtain throughput measurements in relation to relevant design parameters.

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First-principles electronic structure methods are used to predict the mobility of n-type carrier scattering in strained SiGe. We consider the effects of strain on the electron-phonon deformation potentials and the alloy scattering parameters. We calculate the electron-phonon matrix elements and fit them up to second order in strain. We find, as expected, that the main effect of strain on mobility comes from the breaking of the degeneracy of the six Δ and L valleys, and the choice of transport direction. The non-linear effects on the electron-phonon coupling of the Δ valley due to shear strain are found to reduce the mobility of Si-like SiGe by 50% per % strain. We find increases in mobility between 2 and 11 times that of unstrained SiGe for certain fixed Ge compositions, which should enhance the thermoelectric figure of merit in the same order, and could be important for piezoresistive applications.

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First-principles electronic structure methods are used to find the rates of inelastic intravalley and intervalley n-type carrier scattering in Si1-xGex alloys. Scattering parameters for all relevant Delta and L intra- and intervalley scattering are calculated. The short-wavelength acoustic and the optical phonon modes in the alloy are computed using the random mass approximation, with interatomic forces calculated in the virtual crystal approximation using density functional perturbation theory. Optical phonon and intervalley scattering matrix elements are calculated from these modes of the disordered alloy. It is found that alloy disorder has only a small effect on the overall inelastic intervalley scattering rate at room temperature. Intravalley acoustic scattering rates are calculated within the deformation potential approximation. The acoustic deformation potentials are found directly and the range of validity of the deformation potential approximation verified in long-wavelength frozen phonon calculations. Details of the calculation of elastic alloy scattering rates presented in an earlier paper are also given. Elastic alloy disorder scattering is found to dominate over inelastic scattering, except for almost pure silicon (x approximate to 0) or almost pure germanium (x approximate to 1), where acoustic phonon scattering is predominant. The n-type carrier mobility, calculated from the total (elastic plus inelastic) scattering rate, using the Boltzmann transport equation in the relaxation time approximation, is in excellent agreement with experiments on bulk, unstrained alloys..

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The p-type carrier scattering rate due to alloy disorder in Si1-xGex alloys is obtained from first principles. The required alloy scattering matrix elements are calculated from the energy splitting of the valence bands, which arise when one average host atom is replaced by a Ge or Si atom in supercells containing up to 128 atoms. Alloy scattering within the valence bands is found to be characterized by a single scattering parameter. The hole mobility is calculated from the scattering rate using the Boltzmann transport equation in the relaxation time approximation. The results are in good agreement with experiments on bulk, unstrained alloys..

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First-principles electronic structure methods are used to find the rates of intravalley and intervalley n-type carrier scattering due to alloy disorder in Si1-xGex alloys. The required alloy scattering matrix elements are calculated from the energy splitting of nearly degenerate Bloch states which arises when one average host atom is replaced by a Ge or Si atom in supercells containing up to 128 atoms. Scattering parameters for all relevant Delta and L intravalley and intervalley alloy scattering are calculated. Atomic relaxation is found to have a substantial effect on the scattering parameters. f-type intervalley scattering between Delta valleys is found to be comparable to other scattering channels. The n-type carrier mobility, calculated from the scattering rate using the Boltzmann transport equation in the relaxation time approximation, is in excellent agreement with experiments on bulk, unstrained alloys.

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Bulk delta15N values in surface sediment samples off the southwestern coast of Africa were measured to investigate the biogeochemical processes occurring in the water column. Nitrate concentrations and the degree of utilization of the nitrate pool are the predominant controls on sedimentary delta15N in the Benguela Current region. Denitrification does not appear to have had an important effect on the delta15N signal of these sediments and, based on delta15N and delta13C, there is little terrestrial input.

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This paper is on the use and performance of M-path polyphase Infinite Impulse Response (IIR) filters for channelisation, conventionally where Finite Impulse Response (FIR) filters are preferred. This paper specifically focuses on the Discrete Fourier Transform (DFT) modulated filter banks, which are known to be an efficient choice for channelisation in communication systems. In this paper, the low-pass prototype filter for the DFT filter bank has been implemented using an M-path polyphase IIR filter and we show that the spikes present at the stopband can be avoided by making use of the guardbands between narrowband channels. It will be shown that the channelisation performance will not be affected when polyphase IIR filters are employed instead of their counterparts derived from FIR prototype filters. Detailed complexity and performance analysis of the proposed use will be given in this article.

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A regional offset (ΔR) from the marine radiocarbon calibration curve is widely used in calibration software (eg CALIB, OxCal) but often is not calculated correctly. While relatively straightforward for known age samples, such as mollusks from museum collections or banded corals, it is more difficult to calculate ΔR and the uncertainty in ΔR for 14C dates on paired marine and terrestrial samples. Previous researchers have often utilized classical intercept methods (Reimer et al. 2002; Dewar et al. 2012, Russell et al. 2011) but this does not account for the full calibrated probability density function (PDF). We have developed an on-line application for performing these calculations for known age, paired marine and terrestrial 14C dates, or U-Th dated corals which is available at http://calib.qub.ac.uk/deltar

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Dye-sensitized solar cell (DSSC) is currently a promising technology that makes solar energy efficient and cost-effective to harness. In DSSC, metal free dyes, such indoline-containing D149 and D205, are proved to be potential alternatives for traditional metal organic dyes. In this work, a DFT/TDDFT characterization for D149 and D205 were carried out using different functionals, including B3LYP, MPW1K, CAM-B3LYP and PBE0. Three different conformers for D149 and four different conformers for D205 were identified and calculated in vacuum. The performance of different functionals on calculating the maximum absorbance of the dyes in vacuum and five common solvents (acetonitrile, chloroform, ethanol, methanol, and THF) were examined and compared to determine the suitable computational setting for predicting properties of these two dyes. Furthermore, deprotonated D149 and D205 in solvents were also considered, and the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated, which elucidates the substitution effect on the rhodanine ring of D149 and D205 dyes on their efficiency. Finally, D149 and D205 molecules were confirmed to be firmly anchored on ZnO surface by periodic DFT calculations. These results would shed light on the design of new highly efficiency metal-free dyes.

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Multiphase flows, type oil–water-gas are very common among different industrial activities, such as chemical industries and petroleum extraction, and its measurements show some difficulties to be taken. Precisely determining the volume fraction of each one of the elements that composes a multiphase flow is very important in chemical plants and petroleum industries. This work presents a methodology able to determine volume fraction on Annular and Stratified multiphase flow system with the use of neutrons and artificial intelligence, using the principles of transmission/scattering of fast neutrons from a 241Am-Be source and measurements of point flow that are influenced by variations of volume fractions. The proposed geometries used on the mathematical model was used to obtain a data set where the thicknesses referred of each material had been changed in order to obtain volume fraction of each phase providing 119 compositions that were used in the simulation with MCNP-X –computer code based on Monte Carlo Method that simulates the radiation transport. An artificial neural network (ANN) was trained with data obtained using the MCNP-X, and used to correlate such measurements with the respective real fractions. The ANN was able to correlate the data obtained on the simulation with MCNP-X with the volume fractions of the multiphase flows (oil-water-gas), both in the pattern of annular flow as stratified, resulting in a average relative error (%) for each production set of: annular (air= 3.85; water = 4.31; oil=1.08); stratified (air=3.10, water 2.01, oil = 1.45). The method demonstrated good efficiency in the determination of each material that composes the phases, thus demonstrating the feasibility of the technique.