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The solution of eigenproblems is often a key computational bottleneck that limits the tractable system size of numerical algorithms, among them electronic structure theory in chemistry and in condensed matter physics. Large eigenproblems…
We present the design and optimization of a linear solver on General Purpose GPUs for the efficient and high-throughput evaluation of the marginalized graph kernel between pairs of labeled graphs. The solver implements a preconditioned…
Path integral Monte Carlo (PIMC) and path integral molecular dynamics (PIMD) provide the golden standard for the ab initio simulations of identical particles. In this work, we achieved significant GPU acceleration based on PIMD, which is…
We discuss the scalable parallel solution of the Poisson equation within a Particle-In-Cell (PIC) code for the simulation of electron beams in particle accelerators of irregular shape. The problem is discretized by Finite Differences.…
We propose a GPU-based iterative method for accelerated elastodynamic simulation with the log-barrier-based contact model. While Newton's method is a conventional choice for solving the interior-point system, the presence of ill-conditioned…
The present work describes the development of heterogeneous GPGPU implicit CFD coupled solvers, encompassing both density- and pressure- based approaches. In this setup, the assembled linear matrix is offloaded onto multiple GPUs using…
The Poisson--Boltzmann equation is widely used to model electrostatics in molecular systems. Available software packages solve it using finite difference, finite element, and boundary element methods, where the latter is attractive due to…
In this paper, we solve the linearized Poisson-Boltzmann equation, used to model the electric potential of macromolecules in a solvent. We derive a corrected trapezoidal rule with improved accuracy for a boundary integral formulation of the…
Kinetic plasma simulations solve the Vlasov-Poisson or Vlasov-Maxwell equations to evolve scalar-variable distribution functions in position-velocity phase space and vector-variable electromagnetic fields in physical space. The…
In recent years, GPU-accelerated optimization solvers based on second-order methods (e.g., interior-point methods) have gained momentum with the advent of mature and efficient GPU-accelerated direct sparse linear solvers, such as cuDSS.…
We propose a high-performance GPU solver for inverse homogenization problems to design high-resolution 3D microstructures. Central to our solver is a favorable combination of data structures and algorithms, making full use of the parallel…
Immersed boundary-lattice Boltzmann method (IB-LBM) has been widely used for simulation of particle-laden flows recently. However, it was limited to small-scale simulations with no more than O(103) particles. Here, we expand IB-LBM for…
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…
This paper introduces a second-order method for solving general elliptic partial differential equations (PDEs) on irregular domains using GPU acceleration, based on Ying's kernel-free boundary integral (KFBI) method. The method addresses…
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…
This paper describes the main features of a pioneering unsteady solver for simulating ideal two-fluid plasmas on unstructured grids, taking profit of GPGPU (General-purpose computing on graphics processing units). The code, which has been…
We present a computational method for extreme-scale simulations of incompressible turbulent wall flows at high Reynolds numbers. The numerical algorithm extends a popular method for solving second-order finite differences Poisson/Helmholtz…
In this work, we present an extension of Gaussian process (GP) models with sophisticated parallelization and GPU acceleration. The parallelization scheme arises naturally from the modular computational structure w.r.t. datapoints in the…
Graphics Processing Units (GPUs) are high performance co-processors originally intended to improve the use and quality of computer graphics applications. Once, researchers and practitioners noticed the potential of using GPU for general…
We present the GPU implementation of the general-purpose interior-point solver Clarabel for convex optimization problems with conic constraints. We introduce a mixed parallel computing strategy that processes linear constraints first, then…