Related papers: Portable GPU implementation of the WP-CCC ion-atom…
GPU-based HPC clusters are attracting more scientific application developers due to their extensive parallelism and energy efficiency. In order to achieve portability among a variety of multi/many core architectures, a popular choice for an…
Maintaining computational load balance is important to the performant behavior of codes which operate under a distributed computing model. This is especially true for GPU architectures, which can suffer from memory oversubscription if…
High-speed chemically active flows present significant computational challenges due to their disparate space and time scales, where stiff chemistry often dominates simulation time. While modern supercomputing scientific codes achieve…
The performance of graph programs depends highly on the algorithm, the size and structure of the input graphs, as well as the features of the underlying hardware. No single set of optimizations or one hardware platform works well across all…
We report numerical results on solving constrained linear-quadratic model predictive control (MPC) problems by exploiting graphics processing units (GPUs). The presented method reduces the MPC problem by eliminating the state variables and…
$\mathtt{StochasticGW}$ is a code for computing accurate Quasi-Particle (QP) energies of molecules and material systems in the GW approximation. $\mathtt{StochasticGW}$ utilizes the stochastic Resolution of the Identity (sROI) technique to…
Recent increases in supercomputing power, driven by the multi-core revolution and accelerators such as the IBM Cell processor, graphics processing units (GPUs) and Intel's Many Integrated Core (MIC) technology have enabled kinetic…
The Preconditioned Conjugate Gradient (PCG) method is widely used for solving linear systems of equations with sparse matrices. A recent version of PCG, Pipelined PCG, eliminates the dependencies in the computations of the PCG algorithm so…
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient parallel execution on…
The High Energy Physics (HEP) experiments, such as those at the Large Hadron Collider (LHC), traditionally consume large amounts of CPU cycles for detector simulations and data analysis, but rarely use compute accelerators such as GPUs. As…
In this paper, we present a GPU-accelerated direct-sum boundary integral method to solve the linear Poisson-Boltzmann (PB) equation. In our method, a well-posed boundary integral formulation is used to ensure the fast convergence of Krylov…
With the advent of high-performance computing techniques, the data for analysis has grown significantly. Here, graphic processing unit (GPU) based program kernels are discussed to exploit parallelism in the analysis codes specific to…
Petaflop architectures are currently being utilized efficiently to perform large scale computations in Atomic, Molecular and Optical Collisions. We solve the Schr\"odinger or Dirac equation for the appropriate collision problem using the…
Modern heterogeneous high-performance computing (HPC) systems powered by advanced graphics processing unit (GPU) architectures enable accelerating computing with unprecedented performance and scalability. Here, we present a GPU-accelerated…
This paper proposes a GPU-accelerated optimization framework for collision avoidance problems where the controlled objects and the obstacles can be modeled as the finite union of convex polyhedra. A novel collision avoidance constraint is…
The Boltzmann transport equation (BTE) with electron-phonon (e-ph) interactions computed from first principles is widely used to study electronic transport and nonequilibrium dynamics in materials. Calculating the e-ph collision integral is…
A simulation package employing a Particle in Cell (PIC) method is developed to study the high current beam transport and the dynamics of plasmas. This package includes subroutines those are suited for various planned projects at University…
We compare different Poisson solvers within the context of an electrostatic Vlasov-Poisson system. These schemes are implemented as part of the IPPL (Independent Parallel Particle Layer) library (Frey et al., 2024), which provides…
Application of the convergent close-coupling (CCC) method to electron-impact ionization of the ground state of atomic hydrogen is considered at incident energies of 15.6, 17.6, 20, 25, 27.2, 30, 54.4, 150 and 250 eV. Total through to fully…
Cardiovascular disease affects millions of people worldwide and its social and economic cost clearly motivates scientific research. Computer simulation can lead to a better understanding of cardiac physiology, and for pathology presents…