Related papers: On convolution for general novel fractional wavele…
We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…
The quaternion Fourier transform (qFT) is an important tool in multi-dimensional data analysis, in particular for the study of color images. An important problem when applying the qFT is the mismatch between the spatial and frequency…
Modeling non-stationary processes, where statistical properties vary across the input domain, is a critical challenge in machine learning; yet most scalable methods rely on a simplifying assumption of stationarity. This forces a difficult…
In this paper we introduce activation functions that move the entire computation of Convolutional Networks into the frequency domain, where they are actually Hadamard Networks. To achieve this result we employ the properties of Discrete…
In this work, we first give some mathematical preliminaries concerning the generalized prolate spheroidal wave function (GPSWFs). These set of special functions have been introduced in [16] and [7] and they are defined as the infinite and…
Source wavelet estimation is the key in seismic signal processing for resolving subsurface structural properties. Homomorphic deconvolution using cepstrum analysis has been an effective method for wavelet estimation for decades. In general,…
The analysis of gravitational-wave (GW) signals is one of the most challenging application areas of signal processing. Wavelet transforms are specially helpful in detecting and analyzing GW transients and several analysis pipelines are…
For any finite group $G$, we give an arithmetic algorithm to compute generalized Discrete Fourier Transforms (DFTs) with respect to $G$, using $O(|G|^{\omega/2 + \epsilon})$ operations, for any $\epsilon > 0$. Here, $\omega$ is the exponent…
Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…
This paper proposes a recursive diffeomorphism based regression method for one-dimensional generalized mode decomposition problem that aims at extracting generalized modes $\alpha_k(t)s_k(2\pi N_k\phi_k(t))$ from their superposition…
Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…
An integrated photonic circuit architecture to perform a modified-convolution operation based on the Discrete Fractional Fourier Transform (DFrFT) is introduced. This is accomplished by utilizing two nonuniformly-coupled waveguide lattices…
The generalized number-theoretic transformation (NPT) is formulated on the basis of the exponential function theorem, which allows us to replace operations modulo the expression as a whole by modulo operations on the exponent of this…
A fast and accurate predictive tool for polymer properties is demanding and will pave the way to iterative inverse design. In this work, we apply graph convolutional neural networks (GCNN) to predict the dielectric constant and energy…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
In this paper wavelet functions are introduced in the context of $q$-theory. We precisely extend the case of Bessel and $q$-Bessel wavelets to the generalized $q$-Bessel wavelets. Starting from the $(q,v)$-extension ($v=(\alpha,\beta)$) of…
This paper examines the existence and region of convergence of Fourier transform of the functions of bicomplex variables with the help of projection on its idempotent components as auxiliary complex planes. Several basic properties of this…
The conformal field theory based on the $g/u(1)^d$ coset construction is treated as the WZNW theory for the affine Lie algebra $\hat g$ with the constrained $\hat u(1)^d$ subalgebra.Using a modification of the generalized canonical…
We unify the discrete Fourier transform (DFT), discrete cosine transform (DCT), Walsh-Hadamard, Haar wavelet, Karhunen-Lo\`eve transform, and several others along with their continuous counterparts (Fourier transform, Fourier series,…