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Bloom filters are a fundamental data structure for approximate membership queries, with applications ranging from data analytics to databases and genomics. Several variants have been proposed to accommodate parallel architectures. GPUs,…

Sparse Matrix-Matrix Multiplication (SpMM) is a fundamental operation in graph computing and analytics. However, the irregularity of real-world graphs poses significant challenges to achieving efficient SpMM operation for graph data on…

The self-join finds all objects in a dataset that are within a search distance, epsilon, of each other; therefore, the self-join is a building block of many algorithms. We advance a GPU-accelerated self-join algorithm targeted towards high…

We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…

As computer clusters become more common and the size of the problems encountered in the field of AI grows, there is an increasing demand for efficient parallel inference algorithms. We consider the problem of parallel inference on large…

The evaluation of Fock exchange is often the computationally most expensive part of hybrid functional density functional theory calculations in a systematically improvable, complete basis. In this work, we employ a Tucker tensor based…

Nonnegative matrix factorization (NMF) is a powerful technique for dimension reduction, extracting latent factors and learning part-based representation. For large datasets, NMF performance depends on some major issues: fast algorithms,…

Current AI training infrastructure is dominated by single instruction multiple data (SIMD) and systolic array architectures, such as Graphics Processing Units (GPUs) and Tensor Processing Units (TPUs), that excel at accelerating parallel…

There is an ongoing effort to develop tools that apply distributed computational resources to tackle large problems or reduce the time to solve them. In this context, the Alternating Direction Method of Multipliers (ADMM) arises as a method…

In this paper we describe, implement, and test the performance of distributed memory simulations of quantum circuits on the MSU Laconia Top500 supercomputer. Using OpenMP and MPI hybrid parallelization, we first use a distributed…

Dynamic programming (DP) is a cornerstone of combinatorial optimization, yet its inherently sequential structure has long limited its scalability in scenario-based stochastic programming (SP). This paper introduces a GPU-accelerated…

With the rapid growth of deep neural networks (DNNs), compute-in-memory (CIM) has emerged as a promising energy-efficient paradigm for accelerating multiply-and-accumulate (MAC) operations. Yet, current CIM architectures are largely limited…

Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…

We introduce a GPU-accelerated implementation of time-dependent density functional theory with the minimal auxiliary basis approach (TDDFT-risp) in GPU4PySCF, together with large system demonstrations carried out using the Tamm--Dancoff…

We present a multi-GPU extension of the 3D Gaussian Splatting (3D-GS) pipeline for scientific visualization. Building on previous work that demonstrated high-fidelity isosurface reconstruction using Gaussian primitives, we incorporate a…

The exponential growth of computational workloads is surpassing the capabilities of conventional architectures, which are constrained by fundamental limits. In-memory computing (IMC) with RRAM provides a promising alternative by providing…

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.…

Sparse Matrix-Matrix multiplication is a key kernel that has applications in several domains such as scientific computing and graph analysis. Several algorithms have been studied in the past for this foundational kernel. In this paper, we…

We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…

We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…