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Molecular Dynamics (MD) simulations are essential for understanding the atomic-level behavior of molecular systems, giving insights into their transitions and interactions. However, classical MD techniques are limited by the trade-off…
Since several years the preparation and manipulation of a small number of quantum systems in a controlled and coherent way is feasible in many experiments. In fact, these experiments are nowadays commonly used for quantum simulation and…
Process mining extends far beyond process discovery and conformance checking, and also provides techniques for bottleneck analysis and organizational mining. However, these techniques are mostly backward-looking. PMSD is a web application…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
We have developed URDME, a general software for simulation of stochastic reaction-diffusion processes on unstructured meshes. This allows for a more flexible handling of complicated geometries and curved boundaries compared to simulations…
Matter-RADiation interaction SIMulation (MRADSIM) is an innovative modular software toolkit developed to simulate the effects of radiation on electronic components, human beings and various materials. It incorporates innovative features…
Nowadays the analysis of dynamics of and on networks represents a hot topic in the Social Network Analysis playground. To support students, teachers, developers and researchers in this work we introduce a novel framework, namely NDlib, an…
Since Lorenz's seminal work on a simplified weather model, the numerical analysis of nonlinear dynamical systems has become one of the main subjects of research in physics. Despite of that, there remains a need for accessible, efficient,…
Scanning transmission electron microscopy (STEM) allows for imaging, diffraction, and spectroscopy of materials on length scales ranging from microns to atoms. By using a high-speed, direct electron detector, it is now possible to record a…
The dynamic behaviour of a power system can be described by a system of differential-algebraic equations. Time-domain simulations are used to simulate the evolution of these dynamics. They often require the use of small time step sizes and…
There have been growing discussions on estimating and subsequently reducing the operational carbon footprint of enterprise data centers. The design and intelligent control for data centers have an important impact on data center carbon…
We provided a concise and self-contained introduction to molecular dynamics (MD) simulation, which involves a body of fundamentals needed for all MD users. The associated computer code, simulating a gas of classical particles interacting…
We introduce GausSim, a novel neural network-based simulator designed to capture the dynamic behaviors of real-world elastic objects represented through Gaussian kernels. We leverage continuum mechanics and treat each kernel as a Center of…
The ignition delay of a fuel/air mixture is an important quantity in designing combustion devices, and these data are also used to validate chemical kinetic models for combustion. One of the typical experimental devices used to measure the…
HYPERTILING is a high-performance Python library for the generation and visualization of regular hyperbolic lattices embedded in the Poincar\'e disk model. Using highly optimized, efficient algorithms, hyperbolic tilings with millions of…
Based on the favourable properties of previously used one-dimensional (1D) atomic model potentials, we introduce a novel 1D atomic model potential for the 1D simulation of the quantum dynamics of a single active electron atom driven by a…
Accurate prediction of physical fields is critical in various engineering applications, including thermal management in electronic systems, airfoil shape optimization in aerospace, and flow field control in hypersonic vehicles. This study…
Quantum computation offers potential exponential speedups for simulating certain physical systems, but its application to nonlinear dynamics is inherently constrained by the requirement of unitary evolution. We propose the quantum Koopman…
A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…