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At least 19 records

Fragment approach to constrained density functional theory calculations using Daubechies wavelets

In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling error PDF optimization based wavelet neural network modeling of dynamic system and its application in blast furnace ironmaking

In general, the modeling errors of dynamic system model are a set of random variables. The traditional performance index of modeling such as means square error (MSE) and root means square error (RMSE) can not fully express the connotation of modeling errors with stochastic characteristics both in the dimension of time domain and space domain. Therefore, the probability density function (PDF) is introduced to completely describe the modeling errors in both time scales and space scales. Based on it, a novel wavelet neural network (WNN) modeling method is proposed by minimizing the two-dimensional (2D) PDF shaping of modeling errors. First, the modeling error PDF by the tradional WNN is estimated using data-driven kernel density estimation (KDE) technique. Then, the quadratic sum of 2D deviation between the modeling error PDF and the target PDF is utilized as performance index to optimize the WNN model parameters by gradient descent method. Since the WNN has strong nonlinear approximation and adaptive capability, and all the parameters are well optimized by the proposed method, the developed WNN model can make the modeling error PDF track the target PDF, eventually. Simulation example and application in a blast furnace ironmaking process show that the proposed method has a higher modeling precision and better generalization ability compared with the conventional WNN modeling based on MSE criteria. Furthermore, the proposed method has more desirable estimation for modeling error PDF that approximates to a Gaussian distribution whose shape is high and narrow.

Modelling↗

Wavelet analysis of polar vortex variability over the twentieth century: WAVELET ANALYSIS OF POLAR VORTEX

We observe recent increases in extreme weather events in the Northern Hemisphere have been linked to amplified planetary waves. Changes in planetary wave properties are linked to changes in climate; hence, finding a mechanism that links the planetary wave variability under climatic forcing and midlatitude blocking events has engendered a great deal of interest. In this study, wavelet analysis is applied to time series of planetary wave phase speeds at high latitudes as a first step to assessing the potential for identifying these mechanisms in the observational record. A circumpolar multiannual cycle increase is found but signals also demonstrate a complex westward propagation pattern with periods of intense wave variability. Significant correlations between wavelet power at all time scales and albedo, snow cover, atmospheric ozone levels, and surface air temperature are demonstrated.

54 ENVIRONMENTAL SCIENCES↗

Wavelet analysis methods for radiography of multidimensional growth of planar mixing layers

The counter-propagating shear campaign is examining instability growth and its transition to turbulence in the high-energy-density physics regime using a laser-driven counter-propagating flow platform. In these experiments, we observe consistent complex break-up of and structure growth in a tracer layer placed at the shear flow interface during the instability growth phase. We present a wavelet-transform based analysis technique capable of characterizing the scale- and directionality-resolved average intensity perturbations in static radiographs of the experiment. This technique uses the complete spatial information available in each radiograph to describe the structure evolution. We designed this analysis technique to generate a two-dimensional power spectrum for each radiograph from which we can recover information about structure widths, amplitudes, and orientations. The evolution of the distribution of power in the spectra for an experimental series is a potential metric for quantifying the structure size evolution as well as a system’s evolution towards isotropy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A broadband wavelet implementation for rapid ultrasound pulse-echo time-of-flight measurements

A broadband wavelet approach to ultrasonic pulse-echo time-of-flight measurements is described. The broadband approach significantly reduces the time required for frequency-dependent pulse-echo measurements, enabling studies of dynamic systems ranging from biological systems to solid-state phase transitions. The described broadband approach is demonstrated in parallel with the more traditional frequency stepping approach to perform ultrasound time-of-flight measurements inside a large volume Paris-Edinburgh press in-situ at a synchrotron source. The broadband wavelet data acquisition process was found to be 1-2 orders of magnitude faster than the steppedfrequency approach, with no compromise in data quality or determined results.

47 OTHER INSTRUMENTATION↗

Dark Energy Survey Year 3 results: Simulation-based cosmological inference with wavelet harmonics, scattering transforms, and moments of weak lensing mass maps. Validation on simulations

Beyond-two-point statistics contain additional information on cosmological as well as astrophysical and observational (systematics) parameters. In this methodology paper we provide an end-to-end simulationbased analysis of a set of Gaussian and non-Gaussian weak lensing statistics using detailed mock catalogs of the Dark Energy Survey (DES). Here, we implement: 1) second and third moments; 2) wavelet phase harmonics (WPH); 3) the scattering transform (ST). Our analysis is fully based on simulations, it spans a space of seven $νw$CDM cosmological parameters, and it forward models the most relevant sources of systematics of the data (masks, noise variations, clustering of the sources, intrinsic alignments, and shear and redshift calibration). We implement a neural network compression of the summary statistics, and we estimate the parameter posteriors using a likelihood-free-inference approach. We validate the pipeline extensively, and we find that WPH exhibits the strongest performance when combined with second moments, followed by ST, and then by third moments. The combination of all the different statistics further enhances constraints with respect to second moments, up to 25 percent, 15 percent, and 90 percent for S 8 , Ω m , and the figure-of-merit FoM S8;Ωm , respectively. We further find that non-Gaussian statistics improve constraints on w and on the amplitude of intrinsic alignment with respect to second moments constraints. The methodological advances presented here are suitable for application to Stage IV surveys from Euclid, Rubin-LSST, and Roman with additional validation on mock catalogs for each survey. In a companion paper we present an application to DES Year 3 data.

79 ASTRONOMY AND ASTROPHYSICS↗

Dark Energy Survey Year 3 results: Simulation-based cosmological inference with wavelet harmonics, scattering transforms, and moments of weak lensing mass maps. II. cosmological results

Here, we present a simulation-based cosmological analysis using a combination of Gaussian and non-Gaussian statistics of the weak lensing mass (convergence) maps from the first three years of the Dark Energy Survey. We implement the following: (1) second and third moments; (2) wavelet phase harmonics; (3) the scattering transform. Our analysis is fully based on simulations, spans a space of seven 𝑤 Cold Dark Matter (𝑤⁢ CDM) cosmological parameters, and forward models the most relevant sources of systematics inherent in the data: masks, noise variations, clustering of the sources, intrinsic alignments, and shear and redshift calibration. We implement a neural network compression of the summary statistics, and we estimate the parameter posteriors using a simulation-based inference approach. Including and combining different non-Gaussian statistics is a powerful tool that strongly improves constraints over Gaussian statistics (in our case, the second moments); in particular, the figure of merit (𝑆 8 , Ω m ) is improved by 70% (Λ ⁢CDM) and 90% (𝑤 ⁢CDM). When all the summary statistics are combined, we achieve a 2% constraint on the amplitude of fluctuations parameter 𝑆 8 ≡ 𝜎 8 ⁢(Ω m /0.3) 0.5 , obtaining 𝑆 8 = 0.794 ±0.017 (Λ⁢ CDM) and 𝑆 8 = 0.817 ±0.021 (𝑤 ⁢CDM), and a ∼10% constraint on Ω m , obtaining Ω m =0.259 ±0.025 (Λ ⁢CDM) and Ω m = 0.273 ±0.029 (𝑤⁢ CDM). In the context of the 𝑤⁢ CDM scenario, these statistics also strengthen the constraints on the parameter 𝑤, obtaining 𝑤 <−0.72. The constraints from different statistics are shown to be internally consistent (with a 𝑝-value>0.1 for all combinations of statistics examined). We compare our results to other weak lensing results from the first three years of the Dark Energy Survey data, finding good consistency; we also compare with results from external datasets, such as planck constraints from the cosmic microwave background, finding statistical agreement, with discrepancies no greater than <2.2⁢𝜎.

79 ASTRONOMY AND ASTROPHYSICS↗

Volumetric Rendering on Wavelet-Based Adaptive Grid

Numerical modeling of physical phenomena frequently involves processes across a wide range of spatial and temporal scales. In the last two decades, the advancements in wavelet-based numerical methodologies to solve partial differential equations, combined with the unique properties of wavelet analysis to resolve localized structures of the solution on dynamically adaptive computational meshes, make it feasible to perform large-scale numerical simulations of a variety of physical systems on a dynamically adaptive computational mesh that changes both in space and time. Volumetric visualization of the solution is an essential part of scientific computing, yet the existing volumetric visualization techniques do not take full advantage of multi-resolution wavelet analysis and are not fully tailored for visualization of a compressed solution on the wavelet-based adaptive computational mesh. Our objective is to explore the alternatives for the visualization of time-dependent data on space-time varying adaptive mesh using volume rendering while capitalizing on the available sparse data representation. Two alternative formulations are explored. The first one is based on volumetric ray casting of multi-scale datasets in wavelet space. Rather than working with the wavelets at the finest possible resolution, a partial inverse wavelet transform is performed as a preprocessing step to obtain scaling functions on a uniform grid at a user-prescribed resolution. As a result, a solution in physical space is represented by a superposition of scaling functions on a coarse regular grid and wavelets on an adaptive mesh. An efficient and accurate ray casting algorithm is based just on these coarse scaling functions. Additional details are added during the ray tracing by taking an appropriate number of wavelets into account based on support overlap with the interpolation point, wavelet coefficient magnitude, and other characteristics, such as opacity accumulation (front to back ordering) and deviation from frontal viewing direction. The second approach is based on complementing of wavelet-based adaptive mesh to the traditional Adaptive Mesh Refinement (AMR) mesh. Both algorithms are illustrated and compared to the existing volume visualization software for Rayleigh-Benard thermal convection and electron density data sets in terms of rendering time and visual quality for different data compression of both wavelet-based and AMR adaptive meshes.

Vezolainen, Alexei V.↗

Statistical Hypothesis Testing in Wavelet Analysis: Theoretical Developments and Applications to Indian Rainfall

Statistical hypothesis tests in wavelet analysis are methods that assess the degree to which a wavelet quantity(e.g., power and coherence) exceeds background noise. Commonly, a point-wise approach is adopted in which a wavelet quantity at every point in a wavelet spectrum is individually compared to the critical level of the point-wise test. However, because adjacent wavelet coefficients are correlated and wavelet spectra often contain many wavelet quantities, the point-wise test can produce many false positive results that occur in clusters or patches. To circumvent the point-wise test drawbacks, it is necessary to implement the recently developed area-wise, geometric, cumulative area-wise, and topological significance tests, which are reviewed and developed in this paper. To improve the computational efficiency of the cumulative area-wise test, a simplified version of the testing procedure is created based on the idea that its output is the mean of individual estimates of statistical significance calculated from the geometric test applied at a set of point-wise significance levels. Ideal examples are used to show that the geometric and cumulative area-wise tests are unable to differentiate wavelet spectral features arising from singularity-like structures from those associated with periodicities. A cumulative arc-wise test is therefore developed to strictly test for periodicities by using normalized arc length, which is defined as the number of points composing a cross section of a patch divided by the wavelet scale in question. A previously proposed topological significance test is formalized using persistent homology profiles (PHPs) measuring the number of patches and holes corresponding to the set of all point-wise significance values. Ideal examples show that the PHPs can be used to distinguish time series containing signal components from those that are purely noise. To demonstrate the practical uses of the existing and newly developed statistical methodologies, a first comprehensive wavelet analysis of Indian rainfall is also provided. An R software package has been written by the author to implement the various testing procedures.

Wind speed↗

Multiresolution With Super-Compact Wavelets

The solution data computed from large scale simulations are sometimes too big for main memory, for local disks, and possibly even for a remote storage disk, creating tremendous processing time as well as technical difficulties in analyzing the data. The excessive storage demands a corresponding huge penalty in I/O time, rendering time and transmission time between different computer systems. In this paper, a multiresolution scheme is proposed to compress field simulation or experimental data without much loss of important information in the representation. Originally, the wavelet based multiresolution scheme was introduced in image processing, for the purposes of data compression and feature extraction. Unlike photographic image data which has rather simple settings, computational field simulation data needs more careful treatment in applying the multiresolution technique. While the image data sits on a regular spaced grid, the simulation data usually resides on a structured curvilinear grid or unstructured grid. In addition to the irregularity in grid spacing, the other difficulty is that the solutions consist of vectors instead of scalar values. The data characteristics demand more restrictive conditions. In general, the photographic images have very little inherent smoothness with discontinuities almost everywhere. On the other hand, the numerical solutions have smoothness almost everywhere and discontinuities in local areas (shock, vortices, and shear layers). The wavelet bases should be amenable to the solution of the problem at hand and applicable to constraints such as numerical accuracy and boundary conditions. In choosing a suitable wavelet basis for simulation data among a variety of wavelet families, the supercompact wavelets designed by Beam and Warming provide one of the most effective multiresolution schemes. Supercompact multi-wavelets retain the compactness of Haar wavelets, are piecewise polynomial and orthogonal, and can have arbitrary order of approximation. The advantages of the multiresolution algorithm are that no special treatment is required at the boundaries of the interval, and that the application to functions which are only piecewise continuous (internal boundaries) can be efficiently implemented. In this presentation, Beam's supercompact wavelets are generalized to higher dimensions using multidimensional scaling and wavelet functions rather than alternating the directions as in the 1D version. As a demonstration of actual 3D data compression, supercompact wavelet transforms are applied to a 3D data set for wing tip vortex flow solutions (2.5 million grid points). It is shown that high data compression ratio can be achieved (around 50:1 ratio) in both vector and scalar data set.

Lee, Dohyung↗

Wavelet methods for studying the onset of strong plasma turbulence

Recent simulations have demonstrated that coherent current sheets dominate the kinetic-scale energy dissipation in strong turbulence of magnetized plasma. Wavelet basis functions are a natural tool for analyzing turbulent flows containing localized coherent structures of different spatial scales. Here, wavelets are used to study the onset and subsequent transition to fully developed turbulence from a laminar state. Originally applied to neutral fluid turbulence, an iterative wavelet technique decomposes the field into coherent and incoherent contributions. In contrast to Fourier power spectra, finite time Lyapunov exponents, and simple measures of intermittency such as non-Gaussian statistics of field increments, the wavelet technique is found to provide a quantitative measure for the onset of turbulence and to track the transition to fully developed turbulence. The wavelet method makes no assumptions about the structure of the coherent current sheets or the underlying plasma model. Temporal evolution of the coherent and incoherent wavelet fluctuations is found to be highly correlated (a Pearson correlation coefficient of >0.9) with the magnetic field energy and plasma thermal energy, respectively. The onset of turbulence is identified with the rapid growth of a background of incoherent fluctuations spreading across a range of scales and a corresponding drop in the coherent components. This is suggestive of the interpretation of the coherent and incoherent wavelet fluctuations as measures of coherent structures (e.g., current sheets) and dissipation, respectively. The ratio of the incoherent to coherent fluctuations Ric is found to be fairly uniform in the turbulent state across different plasma models and provides an empirical threshold of ~0.1 for turbulence onset. The utility of this technique is illustrated through examples. First, it is applied to the Kelvin–Helmholtz instability from different simulation models including fully kinetic, hybrid (kinetic ion/fluid electron), and Hall MHD simulations. Second, the wavelet diagnostic is applied to the development of turbulence downstream of the bowshock in a global magnetosphere simulation. Finally, the wavelet technique is also shown to be useful as a de-noising method for particle simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Wavelet Transforms using VTK-m

These are a set of slides that deal with the topics of wavelet transforms using VTK-m. First, wavelets are discussed and detailed, then VTK-m is discussed and detailed, then wavelets and VTK-m are looked at from a performance comparison, then from an accuracy comparison, and finally lessons learned, conclusion, and what is next. Lessons learned are the following: Launching worklets is expensive; Natural logic of performing 2D wavelet transform: Repeat the same 1D wavelet transform on every row, repeat the same 1D wavelet transform on every column, invoke the 1D wavelet worklet every time: num_rows x num_columns; VTK-m approach of performing 2D wavelet transform: Create a worklet for 2D that handles both rows and columns, invoke this new worklet only one time; Fast calculation, but cannot reuse 1D implementations.

97 MATHEMATICS AND COMPUTING↗

Evaluation of the Use of Second Generation Wavelets in the Coherent Vortex Simulation Approach

The objective of this study is to investigate the use of the second generation bi-orthogonal wavelet transform for the field decomposition in the Coherent Vortex Simulation of turbulent flows. The performances of the bi-orthogonal second generation wavelet transform and the orthogonal wavelet transform using Daubechies wavelets with the same number of vanishing moments are compared in a priori tests using a spectral direct numerical simulation (DNS) database of isotropic turbulence fields: 256(exp 3) and 512(exp 3) DNS of forced homogeneous turbulence (Re(sub lambda) = 168) and 256(exp 3) and 512(exp 3) DNS of decaying homogeneous turbulence (Re(sub lambda) = 55). It is found that bi-orthogonal second generation wavelets can be used for coherent vortex extraction. The results of a priori tests indicate that second generation wavelets have better compression and the residual field is closer to Gaussian. However, it was found that the use of second generation wavelets results in an integral length scale for the incoherent part that is larger than that derived from orthogonal wavelets. A way of dealing with this difficulty is suggested.

Goldstein, D. E.↗

Improving 3D Wavelet-Based Compression of Hyperspectral Images

Two methods of increasing the effectiveness of three-dimensional (3D) wavelet-based compression of hyperspectral images have been developed. (As used here, images signifies both images and digital data representing images.) The methods are oriented toward reducing or eliminating detrimental effects of a phenomenon, referred to as spectral ringing, that is described below. In 3D wavelet-based compression, an image is represented by a multiresolution wavelet decomposition consisting of several subbands obtained by applying wavelet transforms in the two spatial dimensions corresponding to the two spatial coordinate axes of the image plane, and by applying wavelet transforms in the spectral dimension. Spectral ringing is named after the more familiar spatial ringing (spurious spatial oscillations) that can be seen parallel to and near edges in ordinary images reconstructed from compressed data. These ringing phenomena are attributable to effects of quantization. In hyperspectral data, the individual spectral bands play the role of edges, causing spurious oscillations to occur in the spectral dimension. In the absence of such corrective measures as the present two methods, spectral ringing can manifest itself as systematic biases in some reconstructed spectral bands and can reduce the effectiveness of compression of spatially-low-pass subbands. One of the two methods is denoted mean subtraction. The basic idea of this method is to subtract mean values from spatial planes of spatially low-pass subbands prior to encoding, because (a) such spatial planes often have mean values that are far from zero and (b) zero-mean data are better suited for compression by methods that are effective for subbands of two-dimensional (2D) images. In this method, after the 3D wavelet decomposition is performed, mean values are computed for and subtracted from each spatial plane of each spatially-low-pass subband. The resulting data are converted to sign-magnitude form and compressed in a manner similar to that of a baseline hyperspectral- image-compression method. The mean values are encoded in the compressed bit stream and added back to the data at the appropriate decompression step. The overhead incurred by encoding the mean values only a few bits per spectral band is negligible with respect to the huge size of a typical hyperspectral data set. The other method is denoted modified decomposition. This method is so named because it involves a modified version of a commonly used multiresolution wavelet decomposition, known in the art as the 3D Mallat decomposition, in which (a) the first of multiple stages of a 3D wavelet transform is applied to the entire dataset and (b) subsequent stages are applied only to the horizontally-, vertically-, and spectrally-low-pass subband from the preceding stage. In the modified decomposition, in stages after the first, not only is the spatially-low-pass, spectrally-low-pass subband further decomposed, but also spatially-low-pass, spectrally-high-pass subbands are further decomposed spatially. Either method can be used alone to improve the quality of a reconstructed image (see figure). Alternatively, the two methods can be combined by first performing modified decomposition, then subtracting the mean values from spatial planes of spatially-low-pass subbands.

Klimesh, Matthew↗