Related papers: Combined sub-sampling and analytical integration f…
This paper is concerned with developing an efficient numerical algorithm for fast implementation of the sparse grid method for computing the $d$-dimensional integral of a given function. The new algorithm, called the MDI-SG ({\em multilevel…
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…
3D reconstruction from unconstrained image collections presents substantial challenges due to varying appearances and transient occlusions. In this paper, we introduce Micro-macro Wavelet-based Gaussian Splatting (MW-GS), a novel approach…
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…
The $GW$-Bethe-Salpeter Equation (BSE) method is promising for calculating the low-lying excited states of molecular systems. So far, it has only been applied to rather small molecules, and in the commonly implemented diagonal…
We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the…
We present the implementation of an anomaly-detection algorithm based on a deep convolutional autoencoder for the search for gravitational waves (GWs) in time-frequency spectrograms. Our method targets short-duration ($\lesssim…
We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
The paper presents an image denoising algorithm by combining a method that is based on directional quasi-analytic wavelet packets (qWPs) with the popular BM3D algorithm. The qWPs and its corresponding transforms are designed in [1]. The…
Previous calculations of the dielectric and optical properties of 2D materials often overlooked or circumvented the influence of vacuum spacing introduced in periodic calculations, which gave rise to mispredictions of the intrinsic…
Recently, 3D Gaussian Splatting has emerged as a prominent research direction owing to its ultrarapid training speed and high-fidelity rendering capabilities. However, the unstructured and irregular nature of Gaussian point clouds poses…
The properties of metallic systems with important and structured excitations at low energies, such as Cu, are challenging to describe with simple models like the plasmon pole approximation (PPA), and more accurate and sometimes prohibitive…
Online augmentation of an oblique aerial image sequence with structural information is an essential aspect in the process of 3D scene interpretation and analysis. One key aspect in this is the efficient dense image matching and depth…
2-D complex Gabor filtering has found numerous applications in the fields of computer vision and image processing. Especially, in some applications, it is often needed to compute 2-D complex Gabor filter bank consisting of the 2-D complex…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
The speedup of heavy numerical tasks by quantum computing is now actively investigated in various fields including data analysis in physics and astronomy. In this paper, we propose a new quantum algorithm for matched filtering in…
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computation applications. These…
We introduce an algorithm based on Generalized Dual Method (GDM) to efficiently study the dynamics of a particle in quasiperiodic environments without the need to use periodic approximations or to save the information of the vertices that…
Gradient porous structured materials possess significant potential of being applied in many engineering fields. To accelerate the design process of infill graded microstructures, a novel asymptotic homogenisation topology optimisation…