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Wannier functions that are maximally localized help in understanding many properties of crystalline materials. In the absence of topological obstructions, they are at least exponentially localized. In some cases such as flat-band…

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…

The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…

A brief introduction to the projector augmented wave method is given and recent developments are reviewed. The projector augmented wave method is an all-electron method for efficient ab-initio molecular dynamics simulations with the full…

A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…

In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…

To achieve parsimonious inference in per-pixel labeling tasks with a limited computational budget, we propose a \emph{Pixel-wise Attentional Gating} unit (\emph{PAG}) that learns to selectively process a subset of spatial locations at each…

Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations remain the most widely used, real-space DFT provides…

Dedicated accelerators are being designed to address the huge resource requirement of the deep neural network (DNN) applications. The power, performance and area (PPA) constraints limit the number of MACs available in these accelerators.…

Music analysis applications demand algorithms that can provide both high time and frequency resolution while minimizing noise in an already-noisy signal. Real-time analysis additionally demands low latency and low computational…

Accurate wide area network (WAN) bandwidth (BW) is essential for geo-distributed data analytics (GDA) systems to make optimal decisions such as data and task placement to improve performance. Existing GDA systems, however, measure WAN BW…

The plane wave method is most widely used for solving the Kohn-Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) trial wave functions' fast Fourier transform (FFT) is a…

Background: Windowed Fourier decompositions (WFD) are widely used in measuring stationary and non-stationary spectral phenomena and in describing pairwise relationships among multiple signals. Although a variety of WFDs see frequent…

Pretrained Foundation Models (PFMs) have transformed numerous applications by enabling efficient adaptation to customized tasks. Parameter-Efficient Fine-Tuning (PEFT) has emerged as a resource-efficient alternative to full fine-tuning,…

Iterative methods on irregular grids have been used widely in all areas of comptational science and engineering for solving partial differential equations with complex geometry. They provide the flexibility to express complex shapes with…

An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in…

3D photoacoustic tomography (3D-PAT) using high-frequency hemispherical transducers offers near-omnidirectional reception and enhanced sensitivity to the finer structural details encoded in the high-frequency components of the broadband…

Radio map estimation from sparse measurements is fundamental to wireless network planning, optimization, and localized map updating. Most recent learning-based approaches formulate the problem as dense map completion over a predefined grid,…