Related papers: SMILEI: a collaborative, open-source, multi-purpos…
Programming current supercomputers efficiently is a challenging task. Multiple levels of parallelism on the core, on the compute node, and between nodes need to be exploited to make full use of the system. Heterogeneous hardware…
Particle-in-cell (PIC) simulations with Monte-Carlo collisions are used in plasma science to explore a variety of kinetic effects. One major problem is the long run-time of such simulations. Even on modern computer systems, PIC codes take a…
Free-electron lasers (FELs) operate at wavelengths down to hard x-rays, and are either seeded or start from noise. There is increasing interest in x-ray FELs that rely on Self-Amplified Spontaneous Emission (SASE), and this involves…
There are many astrophysical and laboratory scenarios where kinetic effects play an important role. These range from astrophysical shocks and plasma shell collisions, to high intensity laser-plasma interactions, with applications to fast…
A new open source tool for fluid simulation of multi-component plasmas is presented, based on a flexible software design that is applicable to scientific simulations in a wide range of fields. This design enables the same code to be…
Large language models (LLMs) are increasingly used for generating parallel scientific codes, with a primary focus on generating functionally correct code. Recent work has focused on generating performant code, with an emphasis on its…
Mixed-integer programming (MIP) is a well-established framework for computer-aided molecular design (CAMD). By precisely encoding the molecular space and score functions, e.g., a graph neural network, the molecular design problem is…
The current work presents a novel COllaborative Open-source Lattice Boltzmann Method framework, so-called CooLBM. The computational framework is developed for the simulation of single and multi-component multi-phase problems, along with a…
Recent advances in both theory and computational power have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble simulations are now widely used to compute a number of…
Solvent plays an essential role in a variety of chemical, physical, and biological processes that occur in the solution phase. The reference interaction site model (RISM) and its three-dimensional extension (3D-RISM) serve as powerful…
We present the standard electromagnetic Particle-in-Cell method, starting from the discrete approximation of derivatives on a uniform grid. The application to second-order, centered, finite-difference discretization of the equations of…
Room-temperature metals and semi-metals which consist of a gas of bound electrons in a near-continuum band structure can be classified as cold quantum plasmas. This insight suggests that Particle-in-Cell (PIC) simulations, traditionally…
LCODE is a freely-distributed quasistatic 2D3V code for simulating plasma wakefield acceleration, mainly specialized at resource-efficient studies of long-term propagation of ultrarelativistic particle beams in plasmas. The beam is modeled…
The high-performance computing (HPC) community has recently seen a substantial diversification of hardware platforms and their associated programming models. From traditional multicore processors to highly specialized accelerators, vendors…
We present a computer framework to store and evaluate likelihoods coming from High Energy Physics experiments. Due to its flexibility it can be interfaced with existing fitting codes and allows to uniform the interpretation of the…
This paper concerns development of a high-performance implementation of the Particle-in-Cell method for plasma simulation on Intel Xeon Phi coprocessors. We discuss suitability of the method for Xeon Phi architecture and present our…
This work develops a new open source API and software package called \textit{SymPhas} for simulations of phase-field, phase-field crystal and reaction-diffusion models, supporting up to three dimensions and an arbitrary number of fields.…
With the rapid advancements in Large Language Models (LLMs), an increasing number of studies have leveraged LLMs as the cognitive core of agents to address complex task decision-making challenges. Specially, recent research has demonstrated…
We present the smoothed-particle hydrodynamics simulation code, Bonsai-SPH, which is a continuation of our previously developed gravity-only hierarchical $N$-body code (called Bonsai). The code is optimized for Graphics Processing Unit…
We describe a new implementation of a parallel Tree-SPH code with the aim to simulate Galaxy Formation and Evolution. The code has been parallelized using SHMEM, a Cray proprietary library to handle communications between the 256 processors…