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We present an efficient and accurate method for simulating massive neutrinos in cosmological structure formation simulations, together with an easy to use public implementation. Our method builds on our earlier implementation of the linear…

On- and off-axis electron energy loss spectroscopy (EELS) is a powerful method for probing local electronic structure on single atom level. However, many materials undergo electron-beam induced transformation during the scanning…

This research thesis presents a novel higher-order spectral element method (SEM) formulated in cylindrical coordinates for analyzing electromagnetic fields in waveguides filled with complex anisotropic media. In this study, we consider a…

The article describes the main achievements of the NUMEN project together with an updated and detailed overview of the related R&D activities and theoretical developments. NUMEN proposes an innovative technique to access the nuclear matrix…

The present work is targeted at performing a strong scaling study of the high-order spectral element fluid dynamics solver Nek5000. Prior studies indicated a recommendable metric for strong scalability from a theoretical viewpoint, which we…

Empirical potential structure refinement (EPSR) is a neutron scattering data analysis algorithm and a software package. It was developed by the British spallation neutron source (ISIS) Disordered Materials Group in 1980s, and aims to…

The increasing complexity and energy demands of large-scale neural networks, such as Deep Neural Networks (DNNs) and Large Language Models (LLMs), challenge their practical deployment in edge applications due to high power consumption, area…

As the demand for efficient data processing escalates, reconfigurable analog hardware which implements novel analog compute paradigms, is promising for energy-efficient computing at the sensing and actuation boundaries. These analog…

Numerical homogenization for mechanical multiscale modeling by means of the finite element method (FEM) is an elegant way of obtaining structure-property relations, if the behavior of the constituents of the lower scale is well understood.…

This work develops a polygonal finite element method (PFEM) for the analysis of steady-state and transient thermal stresses in two dimensional continua. The method employs Wachspress rational basis functions to construct conforming…

Electronic structure simulation (ESS) has been used for decades to provide quantitative scientific insights on an atomistic scale, enabling advances in chemistry, biology, and materials science, among other disciplines. Following standard…

Motivated by the recent observation of coherent elastic neutrino-nucleus scattering (CE$\nu $NS) at the COHERENT experiment, our goal is to explore its potential in probing important nuclear structure parameters. We show that the recent…

Semiconductor devices are scaled down to the level which constituent materials are no longer considered continuous. To account for atomistic randomness, surface effects and quantum mechanical effects, an atomistic modeling approach needs to…

Rigorous computer simulations of propagating electromagnetic fields have become an important tool for optical metrology and design of nanostructured optical components. A vectorial finite element method (FEM) is a good choice for an…

The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is challenging due to their complex relationships.…

Scanning Transmission Electron Microscopy (STEM) coupled with Electron Energy Loss Spectroscopy (EELS) presents a powerful platform for detailed material characterization via rich imaging and spectroscopic data. Modern electron microscopes…

Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance on multiple software packages often limit their applicability…

The new generation of dedicated Engineering Strain Scanners at neutron facilities such as ENGIN-X at ISIS and SMARTS at LANSCE offer considerable increases in both the throughput of samples and the density of measurements which are feasible…

The Finite Element Method (FEM) is a widely used technique for simulating crash scenarios with high accuracy and reliability. To reduce the significant computational costs associated with FEM, the Finite Element Method Integrated Networks…

Understanding the evolution of electrified solid-liquid interfaces during electrochemical reactions is crucial. However, capturing the dynamic behavior of the interfaces with high temporal resolution and accuracy over long timescales…