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In numerical linear algebra, considerable effort has been devoted to obtaining faster algorithms for linear systems whose underlying matrices exhibit structural properties. A prominent success story is the method of generalized nested…
We present a matrix-free multigrid method for high-order discontinuous Galerkin (DG) finite element methods with GPU acceleration. A performance analysis is conducted, comparing various data and compute layouts. Smoother implementations are…
Modeling multimetallic systems efficiently enables faster prediction of desirable chemical properties and design of new materials. This work describes an initial implementation for performing multireference wave function method localized…
In this paper, we propose and study a fast multilevel dimension iteration (MDI) algorithm for computing arbitrary $d$-dimensional integrals based on tensor product approximations. It reduces the computational complexity (in terms of the CPU…
Molecular dynamics facilitates the simulation of a complex system to be analyzed at molecular and atomic levels. Simulations can last a long period of time, even months. Due to this cause the graphics processing units (GPUs) and multi-core…
We present an implicit Split-Step explicit Euler type Method (dubbed SSM) for the simulation of McKean-Vlasov Stochastic Differential Equations (MV-SDEs) with drifts of superlinear growth in space, Lipschitz in measure and non-constant…
Modern Machine Learning (ML) training on large-scale datasets is a very time-consuming workload. It relies on the optimization algorithm Stochastic Gradient Descent (SGD) due to its effectiveness, simplicity, and generalization performance.…
Compression algorithms are important for data oriented tasks, especially in the era of Big Data. Modern processors equipped with powerful SIMD instruction sets, provide us an opportunity for achieving better compression performance.…
Recent years have seen an increasing interest in the development of artificial intelligence circuits and systems for edge computing applications. In-memory computing mixed-signal neuromorphic architectures provide promising ultra-low-power…
In this paper, we focus on three sparse matrix operations that are relevant for machine learning applications, namely, the sparse-dense matrix multiplication (SPMM), the sampled dense-dense matrix multiplication (SDDMM), and the composition…
A large part of modern research, especially in the broad field of complex systems, relies on the numerical integration of PDEs, with and without stochastic noise. This is usually done with eiher in-house made codes or external packages like…
With the growing number of data-intensive workloads, GPU, which is the state-of-the-art single-instruction-multiple-thread (SIMT) processor, is hindered by the memory bandwidth wall. To alleviate this bottleneck, previously proposed…
To index the increasing volume of data, modern data indexes are typically stored on SSDs and cached in DRAM. However, searching such an index has resulted in significant I/O traffic due to limited access locality and inefficient cache…
We present an efficient open-source implementation of the multiparticle collision dynamics (MPCD) algorithm that scales to run on hundreds of graphics processing units (GPUs). We especially focus on optimizations for modern GPU…
In this paper, our goal is to efficiently solve the Vlasov equation on GPUs. A semi-Lagrangian discontinuous Galerkin scheme is used for the discretization. Such kinetic computations are extremely expensive due to the high-dimensional phase…
Efficient ordinary differential equation solvers for chemical kinetics must take into account the available thread and instruction-level parallelism of the underlying hardware, especially on many-core coprocessors, as well as the numerical…
Due to its flexible architecture, FPGAs support unique, deep hardware pipeline implementations for accelerating HPC applications. However, these devices are quite new in the HPC space, and thus, have been scarcely explored outside some…
We present an alternative GPU acceleration for plane waves pseudopotentials electronic structure codes designed for systems that have small unit cells but require a large number of k points to sample the Brillouin zone as happens, for…
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…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…