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We present a toolkit, CosmoDS, designed to study cosmological models at the background level using dynamical system analysis within the Cobaya framework. Dynamical system analysis is a powerful mathematical approach for studying nonlinear…
Monitoring the dynamics processes in combustors is crucial for safe and efficient operations. However, in practice, only limited data can be obtained due to limitations in the measurable quantities, visualization window, and temporal…
We present TTCF4LAMMPS, a toolkit for performing non-equilibrium molecular dynamics (NEMD) simulations to study fluid behaviour at low shear rates using the LAMMPS software. By combining direct NEMD simulations and the transient-time…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
We present a conditional diffusion model - ConDiSim, for simulation-based inference of complex systems with intractable likelihoods. ConDiSim leverages denoising diffusion probabilistic models to approximate posterior distributions,…
Conventional pedestrian simulators are inevitable tools in the design process of a building, as they enable project engineers to prevent overcrowding situations and plan escape routes for evacuation. However, simulation runtime and the…
We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically…
Diffusion models have emerged as a prominent technique in generative modeling with neural networks, making their mark in tasks like text-to-image translation and super-resolution. In this tutorial, we provide a comprehensive guide to build…
The presence of physical systems whose characteristics change in a seemingly erratic manner gives rise to the study of chaotic systems. The characteristics of these systems are due to their hypersensitivity to changes in initial conditions.…
In this manuscript we present a theoretical framework and its numerical implementation to simulate the out-of-equilibrium electron dynamics induced by the interaction of ultrashort laser pulses in condensed-matter systems. Our approach is…
A growing number of shock compression experiments, especially those involving laser compression, are taking advantage of in situ x-ray diffraction as a tool to interrogate structure and microstructure evolution. Although these experiments…
Data-driven methods, in particular machine learning, can help to speed up the discovery of new materials by finding hidden patterns in existing data and using them to identify promising candidate materials. In the case of superconductors,…
The XDEM multi-physics and multi-scale simulation platform roots in the Ex- tended Discrete Element Method (XDEM) and is being developed at the In- stitute of Computational Engineering at the University of Luxembourg. The platform is an…
Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…
A kinetic approach for the evolution of ultracold neutral plasmas including interionic correlations and the treatment of ionization/excitation and recombination/deexcitation by rate equations is described in detail. To assess the…
We introduce a universal sparse preconditioner that accelerates geometry optimisation and saddle point search tasks that are common in the atomic scale simulation of materials. Our preconditioner is based on the neighbourhood structure and…
This paper presents RDCSim, an interactive simulator for reaction--diffusion chemistry (RDC) research, being developed as part of an ongoing project studying how humans interact with unconventional computing systems. While much research…
Neutrinos act as probes of hadronic processes and offer a distinctive view into their astrophysical origins at high energies. When reaching energies on the PeV scale, $\nu_\tau$ interactions within the Earth can produce a significant flux…
We present a computer program to calculate the quantised rotational and hyperfine energy levels of $^{1}\Sigma $ diatomic molecules in the presence of dc electric, dc magnetic, and off-resonant optical fields. Our program is applicable to…
The wavelet scattering transform is an invariant signal representation suitable for many signal processing and machine learning applications. We present the Kymatio software package, an easy-to-use, high-performance Python implementation of…