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The LDA+DMFT approach merges conventional band structure theory in the local density approximation (LDA) with a state-of-the-art many-body technique, the dynamical mean-field theory (DMFT). This new computational scheme has recently become…
Multiway datasets are commonly analyzed using unsupervised matrix and tensor factorization methods to reveal underlying patterns. Frequently, such datasets include timestamps and could correspond to, for example, health-related measurements…
In this work, we present a first-principles density functional theory (DFT) computational investigation of the luminescence and absorption lineshapes associated with the neutral carbon-oxygen interstitial pair (CiOi) defect in silicon. We…
- In this paper we present a method to compute the coefficients of the fractional Fourier transform (FrFT) on a quantum computer using quantum gates of polynomial complexity of the order O(n^3). The FrFt, a generalization of the DFT, has…
We consider the problem of evaluating the cumulative distribution function (CDF) of the sum of order statistics, which serves to compute outage probability (OP) values at the output of generalized selection combining receivers. Generally,…
One of the key challenges in the area of signal processing on graphs is to design transforms and dictionaries methods to identify and exploit structure in signals on weighted graphs. In this paper, we first generalize graph Fourier…
We present an approach to data fusion that combines the interpretability of structured probabilistic graphical models with the flexibility of neural networks. The proposed method, lightweight data fusion (LDF), emphasizes posterior analysis…
With the rapid advancement of machine learning techniques for materials simulations, machine-learned force fields (MLFFs) have become a powerful tool that complements first-principles calculations by enabling high-accuracy molecular…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
A new method for calculating optical absorption spectra within linear-scaling density-functional theory (LS-DFT) is presented, incorporating a scheme for optimizing a set of localized orbitals to accurately represent unoccupied Kohn-Sham…
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,…
In this paper, we present an assortment of both standard and advanced Fourier techniques that are useful in the analysis of astrophysical time series of very long duration -- where the observation time is much greater than the time…
The method of iterated conformal maps allows to study the harmonic measure of Diffusion Limited Aggregates with unprecedented accuracy. We employ this method to explore the multifractal properties of the measure, including the scaling of…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
Various precoders have been recently studied by the wireless community to combat the channel fading effects. Two prominent precoders are implemented with the discrete Fourier transform (DFT) and Walsh-Hadamard transform (WHT). The WHT…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
Density Functional Theory calculations traditionally suffer from an inherent cubic scaling with respect to the size of the system, making big calculations extremely expensive. This cubic scaling can be avoided by the use of so-called linear…
The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Addressing this issue, we demonstrate that very accurate…
Hough transform is a popular low-level computer vision algorithm. Its computationally effective modification, Fast Hough transform (FHT), makes use of special subsets of image matrix to approximate geometric lines on it. Because of their…