Related papers: Petascale computations for Large-scale Atomic and …
Particle tracking in large-scale numerical simulations of turbulent flows presents one of the major bottlenecks in parallel performance and scaling efficiency. Here, we describe a particle tracking algorithm for large-scale parallel…
In this work, we derive particle schemes, based on micro-macro decomposition, for linear kinetic equations in the diffusion limit. Due to the particle approximation of the micro part, a splitting between the transport and the collision part…
Electromagnetic scattering and absorption by material particles is a fundamental physical problem with a broad range of applications, going from laboratory experiments, biology and material sciences, all the way up to environmental studies…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Inverse design of large-area metasurfaces can potentially exploit the full parameter space that such devices offer and achieve highly efficient multifunctional flat optical elements. However, since practically useful flat optics elements…
Precision phenomenological studies of high-multiplicity scattering processes at collider experiments present a substantial theoretical challenge and are vitally important ingredients in experimental measurements. Machine learning technology…
Electron-atom collisions in warm dense plasmas are crucial for astrophysics and controlled fusion research, where calculating short-range scattering matrices under screening plasma potentials is essential. While electron-neutral atom…
This article presents new algorithms for massively parallel granular dynamics simulations on distributed memory architectures using a domain partitioning approach. Collisions are modelled with hard contacts in order to hide their…
With the growing complexity and capability of contemporary robotic systems, the necessity of sophisticated computing solutions to efficiently handle tasks such as real-time processing, sensor integration, decision-making, and control…
In this chapter we will argue that studying such multi-scale multi-science systems gives rise to inherently hybrid models containing many different algorithms best serviced by different types of computing environments (ranging from…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
Recent advances in random-walk particle-tracking have enabled direct simulation of mixing and reactions on particles by allowing the particles to interact with each other using a multi-point mass transfer scheme. The mass transfer scheme…
We consider differential Lyapunov and Riccati equations, and generalized versions thereof. Such equations arise in many different areas and are especially important within the field of optimal control. In order to approximate their…
Ordinary state-based peridynamic (OSB-PD) models have an unparalleled capability to simulate crack propagation phenomena in solids with arbitrary Poisson's ratio. However, their non-locality also leads to prohibitively high computational…
Efficient and accurate algorithms are necessary to reconstruct particles in the highly granular detectors anticipated at the High-Luminosity Large Hadron Collider and the Future Circular Collider. We study scalable machine learning models…
We have investigated plasma-surface interactions with molecular dynamics (MD) simulations. It, however, is high cost computation and is limited to simulations for materials of nanometer order. In order to overcome the limitation, a…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient parallel execution on…
High-multiplicity signatures at particle colliders can arise in Standard Model processes and beyond. With such signatures, difficulties often arise from the large dimensionality of the kinematic space. For final states containing a single…
Corrosion presents a major challenge to the longevity and reliability of products across various industries, particularly in the aerospace sector. Corrosion arises from chemical processes occurring on an atomistic scale, which lead to…