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This note is devoted to an analysis of the so-called peeling algorithm in wavelet denoising. Assuming that the wavelet coefficients of the signal can be modeled by generalized Gaussian random variables, we compute a critical thresholding…
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…
A substantial fraction of systematic uncertainties in neutrino oscillation experiments stem from the lack of precision in modeling the nuclear target in neutrino-nucleus interactions. Whilst this has driven significant progress in the…
Experimental approaches have been applied to address questions in understanding three-dimensional chromatin organisation and function. As datasets increase in size and complexity, it becomes a challenge to reach a mechanistic interpretation…
Ab initio methods aim to solve the nuclear many-body problem with controlled approximations. Virtually exact numerical solutions for realistic interactions can only be obtained for certain special cases such as few-nucleon systems. Here we…
Decomposing the field scattered by an object into vector spherical harmonics (VSH) is the prime task when discussing its optical properties on more analytical grounds. Thus far, it was frequently required in the decomposition that the…
Particle-in-cell merging algorithms aim to resample dynamically the six-dimensional phase space occupied by particles without distorting substantially the physical description of the system. Whereas various approaches have been proposed in…
We discuss issues of problem formulation for algorithms in real algebraic geometry, focussing on quantifier elimination by cylindrical algebraic decomposition. We recall how the variable ordering used can have a profound effect on both…
Cryogenic electron microscopy (cryo-EM) provides a unique opportunity to study the structural heterogeneity of biomolecules. Being able to explain this heterogeneity with atomic models would help our understanding of their functional…
In this work, we present a new computational approach to characterize and classify molecular packing in the solid states. The key idea is to project each neighboring molecule (or short contact) from the centered molecule into a unit sphere…
A novel electromagnetic particle-in-cell algorithm has been developed for fully kinetic plasma simulations on unstructured (irregular) meshes in complex body-of-revolution geometries. The algorithm, implemented in the BORPIC++ code,…
We consider the problem of atmospheric tomography, as it appears for example in adaptive optics systems for extremely large telescopes. We derive a frame decomposition, i.e., a decomposition in terms of a frame, of the underlying…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…
Some methods based on simple regularizing geometric element transformations have heuristically been shown to give runtime efficient and quality effective smoothing algorithms for meshes. We describe the mathematical framework and a…
Super-resolution microscopy has revolutionized the fields of chemistry and biology by resolving features at the molecular level. Such techniques can be either "stochastic," gaining resolution through precise localization of point source…
We propose a new microscopy simulation system that can depict atomistic models in a micrograph visual style, similar to results of physical electron microscopy imaging. This system is scalable, able to represent simulation of electron…
Software realization of the complex spectra decomposition on unknown number of similarcomponents is proposed.The algorithm is based on non-linear minimizing the sum of squared residuals of the spectrum model. For the adequacy checking the…
In this paper, we propose a reduced-dimensional smoothed particle hydrodynamics (SPH) formulation for quasi-static and dynamic analyses of plate and shell structures undergoing finite deformation and large rotation. By exploiting…
In this paper, Sphere Decoding (SD) algorithms for Spatial Modulation (SM) are developed to reduce the computational complexity of Maximum-Likelihood (ML) detectors. Two SDs specifically designed for SM are proposed and analysed in terms of…
Molecular self-assembly, the function of biomembranes, and the performance of organic solar cells rely on molecular interactions on the nanoscale. The understanding and design of such intrinsic or engineered heterogeneous functional soft…