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Register a new userOn the bounds of coefficients of Daubechies orthonormal wavelets
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Authors
Susanna Spektor
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In the present work we provide the bounds for Daubechies orthonormal wavelet coefficients for function spaces $mathcal{A}_k^p:={f: |(i omega)^khat{f}(omega)|_p< infty}$, $kinmathbf{N}cup{0}$, $pin(1,infty)$.
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We present algorithms to numerically evaluate Daubechies wavelets and scaling functions to high relative accuracy. These algorithms refine the suggestion of Daubechies and Lagarias to evaluate functions defined by two-scale difference equations using splines; carefully choosing amongst a family of rapidly convergent interpolators which effectively capture all the smoothness present in the function and whose error term admits a small asymptotic constant. We are also able to efficiently compute derivatives, though with a smoothness-induced reduction in accuracy. An implementation is provided in the Boost Software Library.
We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground state energies and the forces acting on the ions can be calculated in this basis with the same accuracy as if they were calculated directly in a Daubechies wavelets basis, provided that the amplitude of these contracted basis functions is sufficiently small on the surface of the localization region, which is guaranteed by the optimization procedure described in this work. This approach reduces the computational costs of DFT calculations, and can be combined with sparse matrix algebra to obtain linear scaling with respect to the number of electrons in the system. Calculations on systems of 10,000 atoms or more thus become feasible in a systematic basis set with moderate computational resources. Further computational savings can be achieved by exploiting the similarity of the contracted basis functions for closely related environments, e.g. in geometry optimizations or combined calculations of neutral and charged systems.
We consider the construction of orthonormal directional wavelet bases in the multi-resolution analysis (MRA) framework with quincunx dilation downsampling. We show that the Parseval frame property in MRA is equivalent to the identity summation and shift cancellation conditions on M functions, which essentially characterize the scaling (father) function and all directional (mother) wavelets. Based on these two conditions, we further derive sufficient conditions for orthonormal bases and build a family of quasishearlet orthonormal bases, that has the same frequency support as that of the least redundant shearlet system. In addition, we study the limitation of our proposed bases design due to the shift cancellation conditions.
We bring a precision to our cited work concerning the notion of Borel measures, as the choice among different existing definitions impacts on the validity of the results.
Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe in detail how this basis set can be used to obtain a highly efficient and accurate method for density functional electronic structure calculations. An implementation of this method is available in the ABINIT free software package. This code shows high systematic convergence properties, very good performances and an excellent efficiency for parallel calculations.
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