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Linear kinetic Monte Carlo particle transport models are frequently employed in fusion plasma simulations to quantify atomic and surface effects on the main plasma flow dynamics. Separate codes are used for transport of neutral particles…

We present a new very fast tree-code which runs on massively parallel Graphical Processing Units (GPU) with NVIDIA CUDA architecture. The tree-construction and calculation of multipole moments is carried out on the host CPU, while the force…

We derive, by introducing restrictions to the lesser self energy, a Monte Carlo scheme that solves the NEGF equations for electron transport. In doing so we formally prove that the Monte Carlo estimator has an expectation value equal to the…

The complex structure of interplanetary magnetic fields and their variability, due to solar activity, make it necessary to compute the Cosmic Ray (CR) modulation with numerical simulations. COde for a Speedy Monte Carlo (MC) Involving Cuda…

We present a scalable dissipative particle dynamics simulation code, fully implemented on the Graphics Processing Units (GPUs) using a hybrid CUDA/MPI programming model, which achieves 10-30 times speedup on a single GPU over 16 CPU cores…

The performance of the Hybrid Monte Carlo algorithm is determined by the speed of sparse matrix-vector multiplication within the context of preconditioned conjugate gradient iteration. We study these operations as implemented for the…

Recent developments in parallel Markov chain Monte Carlo (MCMC) algorithms allow us to run thousands of chains almost as quickly as a single chain, using hardware accelerators such as GPUs. While each chain still needs to forget its initial…

Dynamic Monte Carlo simulations are used to study coupled transport (co-transport) through sub-nanometer-diameter pores. In this classic Hodgkin-Keynes mechanism, an ion species uses the large flux of an abundant ion species to move against…

This paper is focused on improving multi-GPU performance of a research CFD code on structured grids. MPI and OpenACC directives are used to scale the code up to 16 GPUs. This paper shows that using 16 P100 GPUs and 16 V100 GPUs can be…

We introduce a revised derivation of the bitwise Markov Chain Monte Carlo (MCMC) multiple-input multiple-output (MIMO) detector. The new approach resolves the previously reported high SNR stalling problem of MCMC without the need for…

Markov chain Monte Carlo (MCMC) is a widely used sampling method in modern artificial intelligence and probabilistic computing systems. It involves repetitive random number generations and thus often dominates the latency of probabilistic…

High-throughput structure-based screening of drug-like molecules has become a common tool in biomedical research. Recently, acceleration with graphics processing units (GPUs) has provided a large performance boost for molecular docking…

We introduce a new high-performance design for parallelism within the Quantum Monte Carlo code QMCPACK. We demonstrate that the new design is better able to exploit the hierarchical parallelism of heterogeneous architectures compared to the…

Monte Carlo Tree Search (MCTS) methods have achieved great success in many Artificial Intelligence (AI) benchmarks. The in-tree operations become a critical performance bottleneck in realizing parallel MCTS on CPUs. In this work, we develop…

The computational cost of traditional first-principles method quickly becomes prohibitively expensive as the number of atoms increases. This challenge is further amplified by the need to evaluate finite-temperature properties with Monte…

To find deterministic solutions to the transient $S_N$ neutron transport equation, iterative schemes are typically used to treat the scattering (and fission) source terms. We explore the one-cell inversion iteration scheme to do this on the…

We study parallel particle-in-cell (PIC) methods for low-temperature plasmas (LTPs), which discretize kinetic formulations that capture the time evolution of the probability density function of particles as a function of position and…

An accurate description of interactions between thermal neutrons (below 4 eV) and materials is key to simulate the transport of neutrons in a wide range of applications such as criticality-safety, reactor physics, compact accelerator-driven…

Automatic Emergency Braking (AEB) systems represent a safety-critical national interest, with the National Highway Traffic Safety Administration (NHTSA) Federal Motor Vehicle Safety Standard (FMVSS No. 127) requiring AEB in all new light…

There is a continuing interest in using standard language constructs for accelerated computing in order to avoid (sometimes vendor-specific) external APIs. For Fortran codes, the {\tt do concurrent} (DC) loop has been successfully…