Computational Physics
The usability of enzymatically induced calcium carbonate precipitation (EICP) as a method for altering porous-media properties, soil stabilization, or biocementation depends on our ability to predict the spatial distribution of the…
Magnetic vortices and skyrmions represent two fundamental classes of topological spin textures in ferromagnetic systems, distinguished by their unique stabilization mechanisms and degrees of freedom. Vortices, characterized by circular…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
This study aims to develop surrogate models for accelerating decision making processes associated with carbon capture and storage (CCS) technologies. Selection of sub-surface $CO_2$ storage sites often necessitates expensive and involved…
The modeling of dynamical systems is essential in many fields, but applying machine learning techniques is often challenging due to incomplete or noisy data. This study introduces a variant of stochastic interpolation (SI) for probabilistic…
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD)…
Accurate modeling of nuclear reaction cross-sections is crucial for applications such as hadron therapy, radiation protection, and nuclear reactor design. Despite continuous advancements in nuclear physics, significant discrepancies persist…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…
Theoretical descriptions of non equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on truncation of the expansion of the many-body wave function, (ii) compressed representations of…
X-ray absorption spectroscopy (XAS) is a commonly-employed technique for characterizing functional materials. In particular, x-ray absorption near edge spectra (XANES) encodes local coordination and electronic information and machine…
Physical systems exhibiting hysteresis are increasingly being used in neuromorphic and in-memory computing research. Generally, the resistance switching of devices with rate-independent hysteresis are being investigated for their use as…
A multiscale stochastic-deterministic coupling method is proposed to investigate the complex interactions between turbulent and rarefied gas flows within a unified framework. This method intermittently integrates the general synthetic…
A new parallelized simulation code is presented, which uses a Monte Carlo method to determine particle spectra in the KATRIN source. Reaction chains are generated from the decay of tritium within the source. The code includes all relevant…
Functional gradients have recently experienced an explosion in activity due to advances in manufacturing, where compositions can now be spatially varied on-the-fly during fabrication. In addition, modern computational thermodynamics has…
Large language models (LLMs) have demonstrated an unprecedented ability to perform complex tasks in multiple domains, including mathematical and scientific reasoning. We demonstrate that with carefully designed prompts, LLMs can accurately…
The technology of lined rock cavern (LRC) with great geographical flexibility is a promising, cost-effective solution to underground hydrogen storage. However, the air-tight steel tanks used in this technology are susceptible to material…
The scientific communities of nuclear, particle, and astroparticle physics are continuing to advance and are facing unprecedented software challenges due to growing data volumes, complex computing needs, and environmental considerations. As…
Efficiently solving the Fokker-Planck equation (FPE) is crucial for understanding the probabilistic evolution of stochastic particles in dynamical systems, however, analytical solutions or density functions are only attainable in specific…
Methods for computing the integral of the Planck blackbody function over a finite spectral range, the so-called incomplete Planck integral, are necessary to perform multigroup radiative transfer calculations. We present a comparison, in…
Large particle systems are often described by high-dimensional (linear) kinetic equations that are simulated using Monte Carlo methods for which the asymptotic convergence rate is independent of the dimensionality. Even though the…