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Dipolar couplings are an important source of structure as they provide site specific dipolar splittings for aligned samples and hence are extensively used for the study of membrane proteins in lipid bilayers, liquid crystals and single…
An open-source data-analysis framework 2DMAT has been developed for experimental measurements of two-dimensional material structures. 2DMAT offers five analysis methods: (i) Nelder-Mead optimization, (ii) grid search, (iii) Bayesian…
The discrete cosine transform (DCT) is a relevant tool in signal processing applications, mainly known for its good decorrelation properties. Current image and video coding standards -- such as JPEG and HEVC -- adopt the DCT as a…
Realistic modeling of scattering from curved metallic bodies - such as vehicles and roadside structures - is essential for cellular and vehicular channel modeling as well as radar applications. A practical approach is to approximate curved…
As the search space for light dark matter (DM) has shifted to sub-GeV DM candidate particles, increasing attention has turned to solid state detectors built from quantum materials. While traditional solid state detector targets (e.g. Si or…
We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…
We present the data-driven coupled-cluster deep network (DDCCNet), a family of multitask, physics-enhanced deep learning architectures designed to predict coupled-cluster singles and doubles (CCSD) amplitudes and correlation energies from…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
Different computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C$_2$H$_2$ molecules. The computations are…
We present a new method to calculate fundamental Doppler measurement limits with a dispersed fixed-delay interferometer (DFDI) in the near infrared wavelength region for searching for exoplanets around M dwarfs in the coming decade. It is…
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…
The recently introduced discrete persistent structure extractor (DisPerSE, Soubie 2010, paper I) is implemented on realistic 3D cosmological simulations and observed redshift catalogues (SDSS); it is found that DisPerSE traces equally well…
We present a new publicly available tool (DustPol) aimed to model the polarised thermal dust emission. The module DustPol, which is publicly available, is part of the ARTIST (Adaptable Radiative Transfer Innovations for Submillimetre…
This summary of the doctoral thesis provides a comprehensive formulation of the Extended Discrete Fourier Transform (EDFT), derived directly from the Fourier integral and its orthogonality properties. The method is obtained by solving…
Domain adaptation aims to bridge the domain shifts between the source and the target domain. These shifts may span different dimensions such as fog, rainfall, etc. However, recent methods typically do not consider explicit prior knowledge…
ADF95 is a tool to automatically calculate numerical first derivatives for any mathematical expression as a function of user defined independent variables. Accuracy of derivatives is achieved within machine precision. ADF95 may be applied…
In electromagnetic inverse scattering, the goal is to reconstruct object permittivity using scattered waves. While deep learning has shown promise as an alternative to iterative solvers, it is primarily used in supervised frameworks which…
As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…
We present the Damped Ly$\alpha$ Toolkit for automated detection and characterization of Damped Ly$\alpha$ absorbers (DLA) in quasar spectra. Our method uses quasar spectral templates with and without absorption from intervening DLAs to…
We propose the inverse design of ultracompact, broadband focusing spectrometers based on adaptive deep diffractive neural networks (a-D$^2$NNs). Specifically, we introduce and characterize two-layer diffractive devices with engineered…