Related papers: CrysFieldExplorer: a software for rapid optimizati…
A method to calculate the crystal field parameters {\it ab initio} is proposed and applied to trivalent rare earth impurities in yttrium aluminate and to Tb$^{3+}$ ion in TbAlO$_3$. To determine crystal field parameters local Hamiltonian…
The Kassiopeia particle tracking framework is an object-oriented software package using modern C++ techniques, written originally to meet the needs of the KATRIN collaboration. Kassiopeia features a new algorithmic paradigm for particle…
Graphs are a popular data type found in many domains. Numerous techniques have been proposed to find interesting patterns in graphs to help understand the data and support decision-making. However, there are generally two limitations that…
Solving black-box optimization problems with Ising machines is increasingly common in materials science. However, their application to crystal structure prediction (CSP) is still ineffective due to symmetry agnostic encoding of atomic…
Convergence of path integral simulations requires a substantial number of beads when quantum effects are significant. Traditional Trotter scaling approaches estimate the continuum limit through extrapolation, however they are restricted to…
This paper presents a new algorithm KIOPS for computing linear combinations of $\varphi$-functions that appear in exponential integrators. This algorithm is suitable for large-scale problems in computational physics where little or no…
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions…
The Compact Linear Collider, CLIC, is a multi-TeV electron-positron collider proposed for construction at CERN. A detector model, CLICdet, that is suited for the experimental conditions at CLIC and is based on realistic performance, has…
We provide a detailed description of the Herschel-SPIRE Fourier Transform Spectrometer (FTS) Spectral Feature Finder (FF). The FF is an automated process designed to extract significant spectral features from SPIRE FTS data products.…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…
Cryo-electron microscopy (cryo-EM) is a technique for reconstructing the 3-dimensional (3D) structure of biomolecules (especially large protein complexes and molecular assemblies). As the resolution increases to the near-atomic scale,…
Achieving a percentage-level precision measurement of the Coherent Elastic Neutrino Nucleus Scattering (CE{\nu}NS) spectrum requires a robust data processing pipeline which can be characterised with great precision. To fulfil this goal we…
Cryo-electron microscopy (cryo-EM) is a powerful technique in structural biology and drug discovery, enabling the study of biomolecules at high resolution. Significant advancements by structural biologists using cryo-EM have led to the…
Robust local feature representations are essential for spatial intelligence tasks such as robot navigation and augmented reality. Establishing reliable correspondences requires descriptors that provide both high discriminative power and…
In complex simulation environments, certain parameter space regions may result in non-convergent or unphysical outcomes. All parameters can therefore be labeled with a binary class describing whether or not they lead to valid results. In…
Low-loss electron energy loss spectroscopy (EELS) in the scanning transmission electron microscope (STEM) probes the valence electron density and relevant optoelectronic properties such as band gap energies and other band structure…
Crystal structure prediction is a fundamental problem in materials science. We present CrystalFormer-CSP, an efficient framework that unifies data-driven heuristic and physics-driven optimization approaches to predict stable crystal…
Determining the 3D structures of biological molecules is a key problem for both biology and medicine. Electron Cryomicroscopy (Cryo-EM) is a promising technique for structure estimation which relies heavily on computational methods to…
The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of structural analysis algorithms. As a result, algorithms must…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…