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We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as implemented in the GPU4PySCF module of…

Energy conservation of large data centers for high-performance computing workloads, such as deep learning with big data, is of critical significance, where cutting down a few percent of electricity translates into million-dollar savings.…

Complex systems often show macroscopic coherent behavior due to the interactions of microscopic agents like molecules, cells, or individuals in a population with their environment. However, simulating such systems poses several…

Infra-red (IR) thermography is an essential diagnostic tool for understanding the edge plasma behavior in fusion devices. In this work, we present a new in-house numerical tool, Functional Analysis of Heat Flux (FAHF), for IR thermographic…

We develop a method for modeling and simulating a class of two-phase flows consisting of two immiscible incompressible dielectric fluids and their interactions with imposed external electric fields in two and three dimensions. We first…

The paper addresses a two-temperature model for simulating compressible two-phase flow taking into account diffusion processes related to the heat conduction and viscosity of the phases. This model is reduced from the two-phase…

Deep learning frameworks have often focused on either usability or speed, but not both. PyTorch is a machine learning library that shows that these two goals are in fact compatible: it provides an imperative and Pythonic programming style…

Large deep learning models have demonstrated strong ability to solve many tasks across a wide range of applications. Those large models typically require training and inference to be distributed. Tensor parallelism is a common technique…

This paper first presents a parallel solution for the Flowshop Scheduling Problem in parallel environment, and then proposes a novel load balancing strategy. The proposed Proportional Fairness Strategy (PFS) takes computational performance…

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…

In order to better model complex real-world data such as multiphase flow, one approach is to develop pattern recognition techniques and robust features that capture the relevant information. In this paper, we use deep learning methods, and…

Flow Matching models achieve state-of-the-art image generation quality but incur substantial inference cost due to iterative denoising through large Transformer networks. We observe that different layer groups within a Transformer exhibit…

The AI hardware boom has led modern data centers to adopt HPC-style architectures centered on distributed, GPU-centric computation. Large GPU clusters interconnected by fast RDMA networks and backed by high-bandwidth NVMe storage enable…

A computational fluid dynamics (CFD) simulation framework for fluid-flow prediction is developed on the Tensor Processing Unit (TPU) platform. The TPU architecture is featured with accelerated dense matrix multiplication, large high…

This paper reports large-scale direct numerical simulations of homogeneous-isotropic fluid turbulence, achieving sustained performance of 1.08 petaflop/s on gpu hardware using single precision. The simulations use a vortex particle method…

This article proposes a novel high-performance computing approach for the prediction of the temperature field in powder bed fusion (PBF) additive manufacturing processes. In contrast to many existing approaches to part-scale simulations,…

We present a massively parallel solver that accelerates DC loadflow computations for power grid topology optimization tasks. Our approach leverages low-rank updates of the Power Transfer Distribution Factors (PTDFs) to represent substation…

We propose a machine learning framework based on Flow Matching (FM) to identify critical properties in many-body systems efficiently. Using the 2D XY model as a benchmark, we demonstrate that a single network, trained only on configurations…

We further develop a thermal LB model for multiphase flows. In the improved model, we propose to use the FFT scheme to calculate both the convection term and external force term. The usage of FFT scheme is detailed and analyzed. By using…

The cryosphere plays a significant role in Earth's climate system. Therefore, an accurate simulation of sea ice is of great importance to improve climate projections. To enable higher resolution simulations, graphics processing units (GPUs)…