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This paper presents an octree construction method, called Cornerstone, that facilitates global domain decomposition and interactions between particles in mesh-free numerical simulations. Our method is based on algorithms developed for 3D…
This article presents MuMFiM, an open source application for multiscale modeling of fibrous materials on massively parallel computers. MuMFiM uses two scales to represent fibrous materials such as biological network materials (extracellular…
The simulation of large ensembles of particles is usually parallelized by partitioning the domain spatially and using message passing to communicate between the processes handling neighboring subdomains. The particles are represented as…
Response functions are key observables for probing the structure and dynamics of many-body systems. We introduce and demonstrate a quantum-classical framework for computing response functions of general many-fermion systems that also…
Fast algorithms for the computation of $N$-body problems can be broadly classified into mesh-based interpolation methods, and hierarchical or multiresolution methods. To this last class belongs the well-known fast multipole method (FMM),…
We present a new implementation of the numerical integration of the classical, gravitational, N-body problem based on a high order Hermite's integration scheme with block time steps, with a direct evaluation of the particle-particle forces.…
We present a scalable framework for accurately modeling many-body interactions in surface-code quantum processor units (QPUs). Combining a concise diagrammatic formalism with high-precision numerical methods, our approach efficiently…
Spatial transcriptomics (ST) enables transcriptome-wide profiling while preserving the spatial context of tissues, offering unprecedented opportunities to study tissue organization and cell-cell interactions in situ. Despite recent…
The AMIDST Toolbox is a software for scalable probabilistic machine learning with a spe- cial focus on (massive) streaming data. The toolbox supports a flexible modeling language based on probabilistic graphical models with latent variables…
A second-order accurate divergence-conserving hybrid particle-in-cell code Maximus has been developed for microscopic modeling of collisionless plasmas. The main specifics of the code include a constrained transport algorithm for exact…
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several independent implementations of MBD with varying degree of…
We present exact methods for the numerical integration of the Wannier-Stark system in a many-body scenario including two Bloch bands. Our ab initio approaches allow for the treatment of a few-body problem with bosonic statistics and strong…
In this paper we present a C# 4.0 high precision framework for simulation of relativistic many-body systems. In order to benefit from, previously developed, chaos analysis instruments, all new modules were designed to be integrated with…
Reliability and real-time responsiveness in safety-critical systems have traditionally been achieved using error detection mechanisms, such as LockStep, which require pre-configured checker cores,strict synchronisation between main and…
N-body codes to perform simulations of the origin and evolution of the Large Scale Structure of the Universe have improved significantly over the past decade both in terms of the resolution achieved and of reduction of the CPU time.…
Artificial Intelligence (AI) applications, such as Large Language Models, are primarily driven and executed by Graphics Processing Units (GPUs). These GPU programs (kernels) consume substantial amounts of energy, yet software developers…
Many-body simulations of quantum systems is an active field of research that involves many different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to…
In the near future, massively parallel computing systems will be necessary to solve computation intensive applications. The key bottleneck in massively parallel implementation of numerical algorithms is the synchronization of data across…
We present a new open-source cosmological code, called SWIFT, designed to solve the equations of hydrodynamics using a particle-based approach (Smooth Particle Hydrodynamics) on hybrid shared/distributed-memory architectures. SWIFT was…
Modern online mass spectrometry generates multi-terabyte data streams critical for understanding Earth's environmental systems. However, extracting actionable chemical insights from these repositories is impeded by a computational…