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We present a new parallel code for computing the dynamical evolution of collisional N-body systems with up to N~10^7 particles. Our code is based on the the Henon Monte Carlo method for solving the Fokker-Planck equation, and makes…
Particle-in-Cell (PIC) simulations spend most of their execution time on particle--grid interactions, where fine-grained atomic updates become a major bottleneck on traditional many-core CPUs. Recent CPU architectures integrate specialized…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
Data series similarity search is a core operation for several data series analysis applications across many different domains. However, the state-of-the-art techniques fail to deliver the time performance required for interactive…
The FastECPP algorithm is currently the fastest approach to prove theprimality of general numbers, and has the additional benefit of creatingcertificates that can be checked independently and with a lower complexity.This article shows how…
In recent years graphical processing units (GPUs) have become a powerful tool in scientific computing. Their potential to speed up highly parallel applications brings the power of high performance computing to a wider range of users.…
Realistic simulations of detailed, biophysics-based, multi-scale models require very high resolution and, thus, large-scale compute facilities. Existing simulation environments, especially for biomedical applications, are designed to allow…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
We present a new solver for massively parallel simulations of fully three-dimensional multiphase flows. The solver runs on a variety of computer architectures from laptops to supercomputers and on 65536 threads or more (limited only by the…
High-performance computing, together with a neural network model trained from data generated with first-principles methods, has greatly boosted applications of \textit{ab initio} molecular dynamics in terms of spatial and temporal scales on…
High-throughput imaging workflows, such as Parallel Rapid Imaging with Spectroscopic Mapping (PRISM), generate data at rates that exceed conventional real-time processing capabilities. We present a scalable FPGA-based preprocessing pipeline…
Fast, scalable decoding architectures that operate in a block-wise parallel fashion across space and time are essential for real-time fault-tolerant quantum computing. We introduce a scalable AI-based pre-decoder for the surface code that…
The field of connectomics faces unprecedented "big data" challenges. To reconstruct neuronal connectivity, automated pixel-level segmentation is required for petabytes of streaming electron microscopy data. Existing algorithms provide…
The trend towards highly parallel multi-processing is ubiquitous in all modern computer architectures, ranging from handheld devices to large-scale HPC systems; yet many applications are struggling to fully utilise the multiple levels of…
We present hybrid OpenMP/MPI (Open Multi-Processing/Message Passing Interface) parallelized versions of earlier published C programs (D. Vudragovic et al., Comput. Phys. Commun. 183, 2021 (2012)) for calculating both stationary and…
This article presents a comparison of various implementations of the Lattice Discrete Particle Model (LDPM) for the numerical simulation of concrete and other heterogeneous quasibrittle materials. The comparison involves the use of…
Molecular dynamics facilitates the simulation of a complex system to be analyzed at molecular and atomic levels. Simulations can last a long period of time, even months. Due to this cause the graphics processing units (GPUs) and multi-core…
This paper introduces a parallel implementation in CUDA/C++ of the Gaussian process with a decomposed kernel. This recent formulation, introduced by Joukov and Kuli\'c (2022), is characterized by an approximated -- but much smaller --…
Phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium to large-sized molecules, due to its accuracy and favorable polynomial scaling…
High-performance computing is used for diverse simulations, some of which parallelize over the Message Passing Interface (MPI) with ease, whilst others may have challenges related to uniform balancing of computational load and communication…