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Energy system optimization models are increasing in scope and resolution, yielding large and challenging linear programs. For a long time, the standard way to address such problems has relied on shared-memory interior-point methods (IPM),…

The increasing availability of GPUs for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. The complexity of integral kernels for high angular momentum basis functions however often…

The MuST package is a computational software designed for ab initio electronic structure calculations for solids. The Locally Self-consistent Multiple Scattering (LSMS) method implemented in MuST allows to perform the electronic structure…

Long Short-term Memory Networks (LSTMs) are a vital Deep Learning technique suitable for performing on-device time series analysis on local sensor data streams of embedded devices. In this paper, we propose a new hardware accelerator design…

The conservative Post-Newtonian (PN) Hamiltonian formulation of spinning compact binaries has six integrals of motion including the total energy, the total angular momentum and the constant unit lengths of spins. The manifold correction…

Large matrix multiplication is a cornerstone of modern machine learning workloads, yet traditional approaches suffer from cubic computational complexity (e.g., $\mathcal{O}(n^3)$ for a matrix of size $n\times n$). We present Low-Rank GEMM,…

We introduce a fusion of GPU accelerated primal heuristics for Mixed Integer Programming. Leveraging GPU acceleration enables exploration of larger search regions and faster iterations. A GPU-accelerated PDLP serves as an approximate LP…

In this paper, a new progressive mesh algorithm is introduced in order to perform fast physical simulations by the use of a lattice Boltzmann method (LBM) on a single-node multi-GPU architecture. This algorithm is able to mesh automatically…

We present an efficient method to solve the impurity Hamiltonians involved in Dynamical Mean-Field Theory at low but finite temperature, based on the extension of the Lanczos algorithm from ground state properties alone to excited states.…

In this work we present the porting to Graphics Processing Units (GPUs, using OpenMP target directives) and optimization of a key module within the cosmological {\pinocchio} code, a Lagrangian Perturbation Theory (LPT)-based framework…

Computational Fluid Dynamics simulations are crucial in industrial applications but require extensive computational resources, particularly for extreme turbulent regimes. While classical digital approaches remain the standard, quantum…

This work examines latency, throughput, and other metrics when performing inference on confidential GPUs. We explore different traffic patterns and scheduling strategies using a single Virtual Machine with one NVIDIA H100 GPU, to perform…

High Performance Computing (HPC) on hybrid clusters represents a significant opportunity for Computational Fluid Dynamics (CFD), especially when modern accelerators are utilized effectively. However, despite the widespread adoption of GPUs,…

Large language models (LLMs) are computationally intensive. The computation workload and the memory footprint grow quadratically with the dimension (layer width). Most of LLMs' parameters come from the linear layers of the transformer…

Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…

Computational Fluid Dynamics (CFD) simulations are essential for analyzing and optimizing fluid flows in a wide range of real-world applications. These simulations involve approximating the solutions of the Navier-Stokes differential…

This paper presents a SYCL implementation of Multi-Layer Perceptrons (MLPs), which targets and is optimized for the Intel Data Center GPU Max 1550. To increase the performance, our implementation minimizes the slow global memory accesses by…

The billion-scale Large Language Models (LLMs) need deployment on expensive server-grade GPUs with large-storage HBMs and abundant computation capability. As LLM-assisted services become popular, achieving cost-effective LLM inference on…

In this work, we present a memory-efficient, high-performance GPU framework for moment-based lattice Boltzmann methods (LBM) with fluid-solid coupling. We introduce a split-kernel scheme that decouples fluid updates from solid boundary…

Optimizing GPU kernels manually is a challenging and time-consuming task. With the rapid development of LLMs, automated GPU kernel optimization is gradually becoming a tangible reality. However, current LLM-driven automated optimization…