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Deep image registration has demonstrated exceptional accuracy and fast inference. Recent advances have adopted either multiple cascades or pyramid architectures to estimate dense deformation fields in a coarse-to-fine manner. However, due…
Adaptive mesh refinement techniques are nowadays an established and powerful tool for the numerical discretization of PDE's. In recent years, wavelet bases have been proposed as an alternative to these techniques. The main motivation for…
A set of bi-orthogonal potential-density basis functions is introduced to model the density and its associated gravitational field of three dimensional stellar systems. Radial components of our basis functions are weighted integral forms of…
The electronic structure calculation for the nanoclusters of (AsSiTeB/SiAsBTe) quaternary semiconductor alloy belonging to the (III-V Group elements) is performed. The two clusters one in the linear form and the other in the bent form have…
We present a simple and efficient technique in ab initio electronic-structure calculation utilizing real-space double-grid with a high density of grid points in the vicinity of nuclei. This technique promises to greatly reduce the overhead…
A set of exactly computable orthonormal basis functions that are useful in computations involving constituent quarks is presented. These basis functions are distinguished by the property that they fall off algebraically in momentum space…
This work presents a physics-informed neural network approach bridging deep-learning force field and electronic structure simulations, illustrated through twisted two-dimensional large-scale material systems. The deep potential molecular…
A complete discrete set of spherical single-particle wave functions for studies of weakly-bound many-body systems is proposed. The new basis is obtained by means of a local-scale point transformation of the spherical harmonic oscillator…
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…
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…
Wavelets are a useful basis for constructing solutions of the integral and differential equations of scattering theory. Wavelet bases efficiently represent functions with smooth structures on different scales, and the matrix representation…
This paper presents a novel spatial discretisation method for the reliable and efficient simulation of Bose-Einstein condensates modelled by the Gross-Pitaevskii equation and the corresponding nonlinear eigenvector problem. The method…
Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
Volumetric maps are widely used in robotics due to their desirable properties in applications such as path planning, exploration, and manipulation. Constant advances in mapping technologies are needed to keep up with the improvements in…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
In this paper we present a general approach to multivariate periodic wavelets generated by scaling functions of de la Vall\'ee Poussin type. These scaling functions and their corresponding wavelets are determined by their Fourier…
Inspired by the key principle behind the EM algorithm, we propose a general methodology for conducting wavelet estimation with irregularly-spaced data by viewing the data as the observed portion of an augmented regularly-spaced data set. We…
The paper presents a versatile library of quasi-analytic complex-valued wavelet packets (WPs) which originate from polynomial splines of arbitrary orders. The real parts of the quasi-analytic WPs are the regular spline-based orthonormal WPs…
In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functional Theory (DFT). In this construction, Energy Window…