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The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…

In the field of digital signal processing, the fast Fourier transform (FFT) is a fundamental algorithm, with its processors being implemented using either the pipelined architecture, well-known for high-throughput applications but weak in…

The success behind many pseudopotential methods, such as the Projected Augmented Waves (PAW) and the Phillips-Kleinman pseudopotential methods, is that these methods are nearly all electron methods in disguise. For the Phillips-Kleinman and…

FPGA-based data processing in datacenters is increasing in popularity due to the demands of modern workloads and the ensuing necessity for specialization in hardware. Driven by this trend, vendors are rapidly adapting reconfigurable devices…

Multi-dimensional Fourier transforms are key mathematical building blocks that appear in a wide range of applications from materials science, physics, chemistry and even machine learning. Over the past years, a multitude of software…

This work studies machine learning for electron density prediction, which is fundamental for understanding chemical systems and density functional theory (DFT) simulations. To this end, we introduce the Gaussian plane-wave neural operator…

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…

Wireless Power Transfer (WPT) is expected to be a technology reshaping the landscape of low-power applications such as the Internet of Things, Radio Frequency identification (RFID) networks, etc. Although there has been some progress…

This work is concerned with spectral collocation methods for fractional PDEs in unbounded domains. The method consists of expanding the solution with proper global basis functions and imposing collocation conditions on the Gauss-Hermite…

FIR filters are used in many performance/power critical applications such as mobile communication devices, analogue to digital converters and digital signal processing applications. Design of appropriate FIR filters usually causes the order…

The distributed adaptive signal fusion (DASF) framework allows to solve spatial filtering optimization problems in a distributed and adaptive fashion over a bandwidth-constrained wireless sensor network. The DASF algorithm requires each…

We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…

We present an approach to parameterize DFT+$U$+$V$ from hybrid-functional calculations using Wannier-function projections. The method constructs a common localized Wannier basis for both semilocal DFT and hybrid-functional calculations,…

Feature Transformation (FT) crafts new features from original ones via mathematical operations to enhance dataset expressiveness for downstream models. However, existing FT methods exhibit critical limitations: discrete search struggles…

Recently, Transformer-based models have achieved promising results in various vision tasks, due to their ability to model long-range dependencies. However, transformers are computationally expensive, which limits their applications in…

Growing interest in semiconductor workforce development has generated demand for platforms capable of supporting large numbers of independent hardware designs for research and training without imposing high per-project overhead. Traditional…

A number of computations exist, especially in area of error-control coding and matrix computations, whose underlying data flow graphs are based on finite projective-geometry(PG) based balanced bipartite graphs. Many of these applications…

High-order surface reconstruction is an important technique for CAD-free, mesh-based geometric and physical modeling, and for high-order numerical methods for solving partial differential equations (PDEs) in engineering applications. In…

This paper evaluates the efficacy of recent commercial processing-in-memory (PIM) solutions to accelerate fast Fourier transform (FFT), an important primitive across several domains. Specifically, we observe that efficient implementations…

Wave transport devices, such as amplifiers, frequency converters, and nonreciprocal devices, are essential for modern communication, signal processing, and sensing applications. Of particular interest are traveling wave setups, which offer…