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排序方式: 共有143条查询结果,搜索用时 15 毫秒
1.
We present a new approach to the a posteriori error analysis of stable Galerkin approximations of reaction–convection–diffusion problems. It relies upon a non-standard variational formulation of the exact problem, based on the anisotropic wavelet decomposition of the equation residual into convection-dominated scales and diffusion-dominated scales. The associated norm, which is stronger than the standard energy norm, provides a robust (i.e., uniform in the convection limit) control over the streamline derivative of the solution. We propose an upper estimator and a lower estimator of the error, in this norm, between the exact solution and any finite dimensional approximation of it. We investigate the behaviour of such estimators, both theoretically and through numerical experiments. As an output of our analysis, we find that the lower estimator is quantitatively accurate and robust. 相似文献
2.
Eduardo Rissi Roberto Rivelino Sylvio Canuto 《International journal of quantum chemistry》2003,91(4):575-585
Density functional theory (DFT), using the most common functionals, and ab initio quantum chemistry methods are used to calculate the rotational constants and dipole moments of the astrophysically important molecules HCN, CH3CN, CH3CNH+, HCCCN, and HCCNC. As far as millimeter‐wave spectroscopy is of interest the DFT methods performed well with most functionals, giving results within ±1% of experiments for rotational constants and ±3% for dipole moments. Analyzing the results obtained with all theoretical models, it may be concluded that the Becke's three‐parameter exchange functional and the gradient‐corrected functional of Lee, Yang, and Paar (B3LYP) and Becke's three‐parameter functional with Perdew–Wang correlational functional [B3PW91/6‐31G(d, p)] give the best performances. A detailed analysis of the electron correlation effects shows that HCCCN is more stable than is HCCNC, by 1.16 eV, with important contribution arising from triple excitations. This result is also compared with those obtained with DFT methods. Despite occasional difficulties, DFT with the currently available functionals are of great utility in quickly assessing spectroscopic parameters of astrophysical interest. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 相似文献
3.
A fictitious domain approach to the numerical solution of PDEs in stochastic domains 总被引:1,自引:0,他引:1
We present an efficient method for the numerical realization of elliptic PDEs in domains depending on random variables. Domains
are bounded, and have finite fluctuations. The key feature is the combination of a fictitious domain approach and a polynomial
chaos expansion. The PDE is solved in a larger, fixed domain (the fictitious domain), with the original boundary condition
enforced via a Lagrange multiplier acting on a random manifold inside the new domain. A (generalized) Wiener expansion is
invoked to convert such a stochastic problem into a deterministic one, depending on an extra set of real variables (the stochastic
variables). Discretization is accomplished by standard mixed finite elements in the physical variables and a Galerkin projection
method with numerical integration (which coincides with a collocation scheme) in the stochastic variables. A stability and
convergence analysis of the method, as well as numerical results, are provided. The convergence is “spectral” in the polynomial
chaos order, in any subdomain which does not contain the random boundaries. 相似文献
4.
Ab initio investigations at the RHF and CI levels have been carried out on a section of the potential energy surface of the Rydberg 3s3A″2 state of NH3 leading to dissociation into NH2(2B1) and H(2S). It was found that the barrier towards dissociation is due to a Rydberg-valence transformation. The barrier height calculated with the CI wavefunction is significantly smaller than at the RHF level The results may explain the difficulties associated with experimental observation of the 3s3A″2 state. 相似文献
5.
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7.
A theoretical investigation at density-functional level of Li ion conduction at the interfaces in Li2O:B2O3 nanocomposites is presented. The structural disorder at the Li2O(111):B2O3(001) interface leads to reduced defect formation energies for Li vacancies and Frenkel defects compared to Li2O surfaces. The average activation energy for Li+ diffusion in the interface region is in the range of the values for Li2O. It is therefore concluded that the enhanced Li conductivity of Li2O:B2O3 nanocomposites is mainly due to the increased defect concentration. 相似文献
8.
With one exception chloroimidazoles containing an unalkylated ring nitrogen have been ignored. Procedures are described using hypochlorite solution that permit the synthesis of 4,5-dichloroimidazole and 2,4,5-trichloroimidazole. Various bromoimidazoles are also converted to chloroimidazoles in refluxing hydrochloric acid. 相似文献
9.
Two numerical procedures for finding the acoustic eigenvalues in the rectangular room with arbitrary (uniform) wall impedances are developed. One numerical procedure applies Newton's method. Here, starting with soft walls, the eigenvalues are found by increasing the impedances of each wall pair in small increments up to the terminal impedances. Another procedure poses the eigenvalue problem as one of homotopic continuation from a non-physical reference configuration in which all eigenvalues are known and obvious. The continuation is performed by the numerical integration of two differential equations. The latter procedure was found to be faster and finds all possible solutions. The set of eigenvalues allowed the room modal natural frequencies and damping constants to be obtained. From sound decays measured in a hard-walled rectangular room, and from the collective-modal-decay curve, the impedances of the hard walls are estimated. These are then used to find the reverberation times of the modes in the room with the floor lined with sound absorbing material of known acoustic impedance. It was found that a single reverberation time, for all modes, is only supported in the rectangular room with hard walls and at the higher frequency bands, consistent with Sabine's theory, which assumes a diffuse sound field. In the rectangular room with hard walls and at the lower frequency bands, and in the rectangular room with the floor lined with sound absorbing material and for all frequency bands, modes with rather distinctive reverberation times may produce sound decays not always consistent with Sabine's prediction. 相似文献
10.
Properties associated with the infrared, Rayleigh, and Raman spectra of the CO(3) molecule are calculated by the Hartree-Fock and M?ller-Plesset perturbation theory methods. Vibrational frequencies and infrared activities are found to be in agreement with the experiment and previous calculations. The values obtained for the Raman spectrum show a very sensitive dependence to the treatment of electron correlation. The OCO wag normal mode, unobserved in the IR experiment, is predicted to have a very small Raman scattering activity. Copyright 2000 Academic Press. 相似文献