Related papers: GPU-Acceleration of the ELPA2 Distributed Eigensol…
In the early-stage design of advanced electronic packages, designers face a critical trade-off between simulation fidelity and computational turnaround time. Conventional early-stage methodologies typically achieve speed by relying on…
We present a hybrid numerical approach to simulate quantum many body problems on two spatial dimensional quantum lattice models via the non-Abelian ab initio version of the density matrix renormalization group method on state-of-the-art…
We investigate how to port the standard interior-point method to new exascale architectures for block-structured nonlinear programs with state equations. Computationally, we decompose the interior-point algorithm into two successive…
The Variational Quantum Eigensolver (VQE) is a hybrid quantum-classical algorithm for computing ground state energies of molecular systems. We implement VQE to calculate the potential energy surface of the hydrogen molecule (H$_2$) across…
The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude performance advances using commodity hardware. To fully reap these…
We propose a GPU-based distributed optimization algorithm, aimed at controlling optimal power flow in multi-phase and unbalanced distribution systems. Typically, conventional distributed optimization algorithms employed in such scenarios…
We present an efficient implementation for running three-dimensional numerical simulations of fluid-structure interaction problems on single GPUs, based on Nvidia CUDA through Numba and Python. The incompressible flow around moving bodies…
In the next decade, the demands for computing in large scientific experiments are expected to grow tremendously. During the same time period, CPU performance increases will be limited. At the CERN Large Hadron Collider (LHC), these two…
We present an implementation of all-electron density-functional theory for massively parallel GPGPU-based platforms, using localized atom-centered basis functions and real-space integration grids. Special attention is paid to domain…
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 distributed Block Chebyshev-Davidson algorithm to solve large-scale leading eigenvalue problems for spectral analysis in spectral clustering. First, the efficiency of the Chebyshev-Davidson algorithm relies on the prior…
In this paper, we develop a low-order three-dimensional finite-element solver for fast multiple-case crust deformation analysis on GPU-based systems. Based on a high-performance solver designed for massively parallel CPU based systems, we…
This article presents the principles, software architecture, and performance analysis of the GPU port of the lattice Boltzmann software library Palabos (J. Latt et al., "Palabos: Parallel lattice Boltzmann solver", Comput. Math. Appl. 81,…
In this paper, two accelerated divide-and-conquer algorithms are proposed for the symmetric tridiagonal eigenvalue problem, which cost $O(N^2r)$ {flops} in the worst case, where $N$ is the dimension of the matrix and $r$ is a modest number…
I present HPRMAT, a high-performance solver library for the linear systems arising in R-matrix coupled-channel scattering calculations in nuclear physics. Designed as a drop-in replacement for the linear algebra routines in existing…
This paper discusses efficient parallel algorithms for obtaining strong lower bounds and exact solutions for large instances of the Quadratic Assignment Problem (QAP). Our parallel architecture is comprised of both multi-core processors and…
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…
We present a GPU-accelerated version of a high-order discontinuous Galerkin discretization of the unsteady incompressible Navier-Stokes equations. The equations are discretized in time using a semi-implicit scheme with explicit treatment of…
We accelerated an ab-initio molecular QMC calculation by using GPGPU. Only the bottle-neck part of the calculation is replaced by CUDA subroutine and performed on GPU. The performance on a (single core CPU + GPU) is compared with that on a…
We develop a GPU-accelerated dynamic programming (DP) method for valuing, operating, and bidding energy storage under multistage stochastic electricity prices. Motivated by computational limitations in existing models, we formulate DP…