Related papers: GPU acceleration of non-equilibrium Green's functi…
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…
We present the numerical methods and GPU-accelerated implementation underlying a Total Lagrangian finite element framework for finite-deformation flexible multibody dynamics, introduced in the companion paper [1]. The framework supports…
Modern high-performance computing (HPC) increasingly relies on GPUs, but integrating GPU acceleration into complex scientific frameworks like OpenFOAM remains a challenge. Existing approaches either fully refactor the codebase or use…
This paper describes some applications of GPU acceleration in ab initio nuclear structure calculations. Specifically, we discuss GPU acceleration of the software package MFDn, a parallel nuclear structure eigensolver. We modify the matrix…
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…
In this work, the low rank approximation concept is extended to the non-equilibrium Green's function (NEGF) method to achieve a very efficient approximated algorithm for coherent and incoherent electron transport. This new method is applied…
Principal component analysis (PCA) is a key statistical technique for multivariate data analysis. For large data sets the common approach to PCA computation is based on the standard NIPALS-PCA algorithm, which unfortunately suffers from…
Nonuniform fast Fourier transforms dominate the computational cost in many applications including image reconstruction and signal processing. We thus present a general-purpose GPU-based CUDA library for type 1 (nonuniform to uniform) and…
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…
In this work, we consider the solution of boundary integral equations by means of a scalable hierarchical matrix approach on clusters equipped with graphics hardware, i.e. graphics processing units (GPUs). To this end, we extend our…
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…
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we…
We present new results on the strong parallel scaling for the OpenACC-accelerated implementation of the high-order spectral element fluid dynamics solver Nek5000. The test case considered consists of a direct numerical simulation of…
A discontinuous Galerkin method for the discretization of the compressible Euler equations, the governing equations of inviscid fluid dynamics, on Cartesian meshes is developed for use of Graphical Processing Units via OCCA, a unified…
We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and…
It is demonstrated how the non-proprietary OpenACC standard of compiler directives may be used to compactly and efficiently accelerate the rate-determining steps of two of the most routinely applied many-body methods of electronic structure…
Within the non-equilibrium Green's function (NEGF) formalism, the Generalized Kadanoff-Baym Ansatz (GKBA) has stood out as a computationally cheap method to investigate the dynamics of interacting quantum systems driven out of equilibrium.…
This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…
This work presents a GPU-accelerated solver for the unit commitment (UC) problem in large-scale power grids. The solver uses the Primal-Dual Hybrid Gradient (PDHG) algorithm to efficiently solve the relaxed linear subproblem, achieving…
Sequential quadratic programming (SQP) is widely used in solving nonlinear optimization problem, with advantages of warm-starting solutions, as well as finding high-accurate solution and converging quadratically using second-order…