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Cholesky factorization is a widely used method for solving linear systems involving symmetric, positive-definite matrices, and can be an attractive choice in applications where a high degree of numerical stability is needed. One such…
Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…
Recently, a new polynomial basis over binary extension fields was proposed such that the fast Fourier transform (FFT) over such fields can be computed in the complexity of order $\mathcal{O}(n\lg(n))$, where $n$ is the number of points…
Despite the vast success of standard planar convolutional neural networks, they are not the most efficient choice for analyzing signals that lie on an arbitrarily curved manifold, such as a cylinder. The problem arises when one performs a…
In this paper, a fault-tolerant approach to mitigate transient and permanent faults of arithmetic and logic operations of embedded processors called FT-EALU is proposed. In this method, each operation is replicated in time and the derived…
This paper presents PipeFusion, an innovative parallel methodology to tackle the high latency issues associated with generating high-resolution images using diffusion transformers (DiTs) models. PipeFusion partitions images into patches and…
The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented…
In this work, we present the \emph{twiddless fast Fourier transform (TFFT)}, a novel algorithm for computing the $N$-point discrete Fourier transform (DFT). The TFFT's divide strategy builds on recent results that decimate an $N$-point…
Polynomial multiplication is a key algorithm underlying computer algebra systems (CAS) and its efficient implementation is crucial for the performance of CAS. In this paper we design and implement algorithms for polynomial multiplication…
Modern OpenMP threading techniques are used to convert the MPI-only Hartree-Fock code in the GAMESS program to a hybrid MPI/OpenMP algorithm. Two separate implementations that differ by the sharing or replication of key data structures…
Matrix multiplication is a foundational operation in scientific computing and machine learning, yet its computational complexity makes it a significant bottleneck for large-scale applications. The shift to parallel architectures, primarily…
Kernel methods are extensively employed for nonlinear data clustering, yet their effectiveness heavily relies on selecting suitable kernels and associated parameters, posing challenges in advance determination. In response, Multiple Kernel…
The Dirichlet process (DP) is a fundamental mathematical tool for Bayesian nonparametric modeling, and is widely used in tasks such as density estimation, natural language processing, and time series modeling. Although MCMC inference…
Gaussian processes (GPs) are crucial in machine learning for quantifying uncertainty in predictions. However, their associated covariance matrices, defined by kernel functions, are typically dense and large-scale, posing significant…
Convolutional neural networks (CNNs) have a large number of variables and hence suffer from a complexity problem for their implementation. Different methods and techniques have developed to alleviate the problem of CNN's complexity, such as…
Modern implementations of homomorphic encryption (HE) rely heavily on polynomial arithmetic over a finite field. This is particularly true of the CKKS, BFV, and BGV HE schemes. Two of the biggest performance bottlenecks in HE primitives and…
We analyze the parallel performance of randomized interpolative decomposition by decomposing low rank complex-valued Gaussian random matrices up to 64 GB. We chose a Cray XMT supercomputer as it provides an almost ideal PRAM model…
The emerging trend of deploying complex algorithms, such as Deep Neural Networks (DNNs), increasingly poses strict memory and energy efficiency requirements on Internet-of-Things (IoT) end-nodes. Mixed-precision quantization has been…
We present Cyqlone, a solver for linear systems with a stage-wise optimal control structure that fully exploits the various levels of parallelism available in modern hardware. Cyqlone unifies algorithms based on the sequential Riccati…
Dispersion-free ultra-high order FFT-based Maxwell solvers have recently proven to be paramount to a large range of applications, including the high-fidelity modeling of high-intensity laser-matter interactions with Particle-In-Cell (PIC)…