Related papers: An efficient GPU algorithm for tetrahedron-based B…
A recursive extension of the hybrid tetrahedron method for Brillouin-zone integration is proposed, allowing iterative tetrahedron refinement and significantly reducing the error from the linear tetrahedron method. The Brillouin-zone…
Modern graphics processing units (GPUs) provide impressive computing resources, which can be accessed conveniently through the CUDA programming interface. We describe how GPUs can be used to considerably speed up molecular dynamics (MD)…
This paper presents an accurate density computation approach for large dark matter simulations, based on a recently introduced phase-space tessellation technique and designed for massively parallel, heterogeneous cluster architectures. We…
We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small…
Obtaining a thermodynamically accurate phase diagram through numerical calculations is a computationally expensive problem that is crucially important to understanding the complex phenomena of solid state physics, such as superconductivity.…
The conservative Post-Newtonian (PN) Hamiltonian formulation of spinning compact binaries has six integrals of motion including the total energy, the total angular momentum and the constant unit lengths of spins. The manifold correction…
We propose a new hybrid topology optimization algorithm based on multigrid approach that combines the parallelization strategy of CPU using OpenMP and heavily multithreading capabilities of modern Graphics Processing Units (GPU). In…
This paper presents a Graphics Processing Units (GPUs) acceleration method of an iterative scheme for gas-kinetic model equations. Unlike the previous GPU parallelization of explicit kinetic schemes, this work features a fast converging…
This paper presents a heuristic for finding the optimum number of CUDA streams by using tools common to the modern AI-oriented approaches and applied to the parallel partition algorithm. A time complexity model for the GPU realization of…
Fast Multipole Methods (FMM) are a fundamental operation for the simulation of many physical problems. The high performance design of such methods usually requires to carefully tune the algorithm for both the targeted physics and the…
In this paper, we report an optimized union-find (UF) algorithm that can label the connected components on a 2D image efficiently by employing the GPU architecture. The proposed method contains three phases: UF-based local merge, boundary…
We present a novel, quadrature-based finite element integration method for low-order elements on GPUs, using a pattern we call \textit{thread transposition} to avoid reductions while vectorizing aggressively. On the NVIDIA GTX580, which has…
Computational fluid dynamics and fluid-structure interaction simulations involving moving and deforming bodies is extremely hard. In this work, we present a graphical processing unit (GPU) optimized implementation of the sharp-interface…
The numerical integration of stochastic trajectories to estimate the time to pass a threshold is an interesting physical quantity, for instance in Josephson junctions and atomic force microscopy, where the full trajectory is not accessible.…
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…
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…
Graphics Processing Units (GPUs) are employed for a numerical determination of the analytic structure of two-point correlation functions of Quantum Field Theories. These functions are represented through integrals in d-dimensional Euclidean…
Calculations of properties of materials require performing numerical integrals over the Brillouin zone (BZ). Integration points in density functional theory codes are uniformly spread over the BZ (despite integration error being…
A new algorithm for numerical integration of the rigid-body equations of motion is proposed. The algorithm uses the leapfrog scheme and the quantities involved are angular velocities and orientational variables which can be expressed in…
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…