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The growing importance of real-time simulation in the medical field has exposed the limitations and bottlenecks inherent in the digital representation of complex biological systems. This paper presents a novel methodology aimed at advancing…

We accelerated an ab-initio molecular QMC calculation by using GPGPU. Only the bottle-neck part of the calculation is replaced by CUDA subroutine and performed on GPU. The performance on a (single core CPU + GPU) is compared with that on a…

Researchers in biology are faced with the tough challenge of developing high-performance computer simulations of their increasingly complex agent-based models. BioDynaMo is an open-source agent-based simulation platform that aims to…

In this paper, we describe a numerical algorithm for the self-consistent simulations of surface water and sediment dynamics. The method is based on the original Lagrangian-Eulerian CSPH-TVD approach for solving the Saint-Venant and Exner…

Efficient computational methods that are capable of supporting experimental measures obtained at constant values of pH and redox potential are important tools as they serve to, among other things, provide additional atomic level information…

This paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD uses random batch methods for nonbonded interactions of…

Graphics processing units have been extensively used to accelerate classical molecular dynamics simulations. However, there is much less progress on the acceleration of force evaluations for many-body potentials compared to pairwise ones.…

Addressing the problem of photon multiple scattering interference caused by turbid media in optical measurements, biomedical imaging, environmental monitoring and other fields, existing Monte Carlo light scattering simulations widely adopt…

This paper focuses on the parallel implementation of a direct $N$-body method~(particle-particle algorithm) and the application of multiple GPUs for galactic dynamics simulations. Application of a hybrid OpenMP-CUDA technology is considered…

We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we…

In this work, we propose a computationally efficient algorithm for visual policy learning that leverages differentiable simulation and first-order analytical policy gradients. Our approach decouple the rendering process from the computation…

Diffusion models have achieved remarkable progress in high-fidelity image, video, and audio generation, yet inference remains computationally expensive. Nevertheless, current diffusion acceleration methods based on distributed parallelism…

Data-driven methods for computer simulations are blooming in many scientific areas. The traditional approach to simulating physical behaviors relies on solving partial differential equations (PDE). Since calculating these iterative…

Monte Carlo simulation is the most accurate method for absorbed dose calculations in radiotherapy. Its efficiency still requires improvement for routine clinical applications, especially for online adaptive radiotherapy. In this paper, we…

Optimizing the performance of computational fluid dynamics (CFD) applications accelerated by graphics processing units (GPUs) is crucial for efficient simulations. In this study, we employed a machine learning-based autotuning technique to…

Tissue oxygenation and perfusion can be an indicator for organ viability during minimally invasive surgery, for example allowing real-time assessment of tissue perfusion and oxygen saturation. Multispectral imaging is an optical modality…

RUMD is a general purpose, high-performance molecular dynamics (MD) simulation package running on graphical processing units (GPU's). RUMD addresses the challenge of utilizing the many-core nature of modern GPU hardware when simulating…

This paper presents a GPU-accelerated simulation package, TRED, for next-generation neutrino detectors with pixelated charge readout, leveraging community-driven software ecosystems to ensure sustainability and extensibility. We introduce…

Direct numerical simulation (DNS) for gas-solid flow is implemented on a multi-scale supercomputing system, Mole-8.5, featuring massive parallel GPU-CPU hybrid computing, for which the lattice Boltzmann method (LBM) is deployed together…

Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance on multiple software packages often limit their applicability…