988 resultados para Hartree Fock scheme correlation errors


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Em uso desde a Grécia antiga e atualmente massificado na maioria dos países do mundo, o sistema de votação tradicional baseado em cédulas de papel possui diversos problemas associados à segurança, tais como dificuldades para evitar coerção do eleitor, venda do voto e substituição fraudulenta do eleitor. Além de problemas de usabilidade que acarretam erros de preenchimento da cédula e um processo de apuração lento, que pode durar dias. Ao lado disso, o sistema tradicional não fornece a contraprova do voto, que permite ao eleitor conferir se o seu voto foi corretamente contabilizado na apuração. Inicialmente acreditou-se que a informatização do sistema de votação resolveria todos os problemas do sistema tradicional. Porém, com a sua implantação em alguns países o sistema de votação eletrônica não mostrou-se capaz de fornecer garantias irrefutáveis que não tivesse sido alvo de alterações fraudulentas durante o seu desenvolvimento ou operação. A má reputação do sistema eletrônico está principalmente associada à falta de transparência dos processos que, em sua maioria, não proporcionam a materialização do voto, conferido pelo eleitor para fins de contagem manual, e nem geram evidências (contraprova) da correta contabilização do voto do eleitor. O objetivo deste trabalho é propor uma arquitetura de votação eletrônica que integra, de forma segura, o anonimato e autenticidade do votante, a confidencialidade e integridade do voto/sistema. O sistema aumenta a usabilidade do esquema de votação baseado em "Três Cédulas" de papel, implementando-o computacionalmente. O esquema oferece maior credibilidade ao sistema de votação através da materialização e contraprova do voto, resistência à coerção e ao comércio do voto. Utilizando esquemas de criptografia assimétrica e segurança computacional clássica, associado a um sistema de auditoria eficiente, a proposta garante segurança e transparência nos processos envolvidos. A arquitetura de construção modular distribui a responsabilidade entre suas entidades, agregando-lhe robustez e viabilizando eleições em grande escala. O protótipo do sistema desenvolvido usando serviços web e Election Markup Language mostra a viabilidade da proposta.

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A general three-dimensional model is developed for simulation of the growth process of silicon single crystals by Czochralski technique. The numerical scheme is based on the curvilinear non-orthogonal finite volume discretization. Numerical solutions show that the flow and temperature fields in the melt are asymmetric and unsteady for 8’’ silicon growth. The effects of rotation of crystal on the flow structure are studied. The rotation of crystal forms the Ekman layer in which the temperature gradient along solid/melt surface is small.

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Czochralski (Cz) technique, which is used for growing single crystals, has dominated the production of single crystals for electronic applications. The Cz growth process involves multiple phases, moving interface and three-dimensional behavior. Much has been done to study these phenomena by means of numerical methods as well as experimental observations. A three-dimensional curvilinear finite volume based algorithm has been developed to model the Cz process. A body-fitted transformation based approach is adopted in conjunction with a multizone adaptive grid generation (MAGG) technique to accurately handle the three-dimensional problems of phase-change in irregular geometries with free and moving surfaces. The multizone adaptive model is used to perform a three-dimensional simulation of the Cz growth of silicon single crystals.Since the phase change interface are irregular in shape and they move in response to the solution, accurate treatment of these interfaces is important from numerical accuracy point of view. The multizone adaptive grid generation (MAGG) is the appropriate scheme for this purpose. Another challenge encountered is the moving and periodic boundary conditions, which is essential to the numerical solution of the governing equations. Special treatments are implemented to impose the periodic boundary condition in a particular direction and to determine the internal boundary position and shape varying with the combination of ambient physicochemical transport process and interfacial dynamics. As indicated above that the applications and processes characterized by multi-phase, moving interfaces and irregular shape render the associated physical phenomena three-dimensional and unsteady. Therefore a generalized 3D model rather than a 2D simulation, in which the governing equations are solved in a general non-orthogonal coordinate system, is constructed to describe and capture the features of the growth process. All this has been implemented and validated by using it to model the low pressure Cz growth of silicon. Accuracy of this scheme is demonstrated by agreement of simulation data with available experimental data. Using the quasi-steady state approximation, it is shown that the flow and temperature fields in the melt under certain operating conditions become asymmetric and unsteady even in the absence of extrinsic sources of asymmetry. Asymmetry in the flow and temperature fields, caused by high shear initiated phenomena, affects the interface shape in the azimuthal direction thus results in the thermal stress distribution in the vicinity, which has serious implications from crystal quality point of view.

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Random field theory has been used to model the spatial average soil properties, whereas the most widely used, geostatistics, on which also based a common basis (covariance function) has been successfully used to model and estimate natural resource since 1960s. Therefore, geostistics should in principle be an efficient way to model soil spatial variability Based on this, the paper presents an alternative approach to estimate the scale of fluctuation or correlation distance of a soil stratum by geostatistics. The procedure includes four steps calculating experimental variogram from measured data, selecting a suited theoretical variogram model, fitting the theoretical one to the experimental variogram, taking the parameters within the theoretical model obtained from optimization into a simple and finite correlation distance 6 relationship to the range a. The paper also gives eight typical expressions between a and b. Finally, a practical example was presented for showing the methodology.

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Starting from the second-order finite volume scheme,though numerical value perturbation of the cell facial fluxes, the perturbational finite volume (PFV) scheme of the Navier-Stokes (NS) equations for compressible flow is developed in this paper. The central PFV scheme is used to compute the one-dimensional NS equations with shock wave.Numerical results show that the PFV scheme can obtain essentially non-oscillatory solution.

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The conventional direct simulation Monte Carlo (DSMC) method has a strong restriction on the cell size because simulated particles are selected randomly within the cell for collisions. Cells with size larger than the molecular mean free path are generally not allowed in correct DSMC simulations. However, the cell-size induced numerical error can be controlled if the gradients of flow properties are properly involved during collisions. In this study, a large cell DSMC scheme is proposed to relax the cell size restriction. The scheme is applied to simulate several test problems and promising results are obtained even when the cell size is greater than 10 mean free paths of gas molecules. However, it is still necessary, of course, that the cell size be small with respect to the flow field structures that must be resolved.