Related papers: Efficient GPU Parallelization of Electronic Transp…
FFT (fast Fourier transform) plays a very important role in many fields, such as digital signal processing, digital image processing and so on. However, in application, FFT becomes a factor of affecting the processing efficiency, especially…
Traffic engineering (TE) has become a crucial tool for enforcing routing policy and maintaining operational efficiency in large networks. Existing TE solutions pick an objective function to optimize, aiming to balance (i) allocating traffic…
We demonstrate a highly efficient GPU implementation of the Wannier interpolation of electron-phonon matrix elements in the EPW code. Building on a systematic analysis of the computational complexity of the algorithm for electron-phonon…
Electron-electron ($e$-$e$) and electron-phonon ($e$-ph) interactions are challenging to describe in correlated materials, where their joint effects govern unconventional transport, phase transitions, and superconductivity. Here we combine…
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…
We present an efficient open-source implementation of the multiparticle collision dynamics (MPCD) algorithm that scales to run on hundreds of graphics processing units (GPUs). We especially focus on optimizations for modern GPU…
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…
In this article we introduce a novel coupled algorithm for massively parallel direct numerical simulations of electrophoresis in microfluidic flows. This multiphysics algorithm employs an Eulerian description of fluid and ions, combined…
We present an interface between the Vienna \textit{Ab initio} Simulation Package (VASP) and the EPW software for calculating materials properties governed by electron-phonon (e-ph) interactions. Computation of the e-ph matrix elements with…
The performance potential for simulating quantum electron transport on graphical processing units (GPUs) is studied. Using graphene ribbons of realistic sizes as an example it is shown that GPUs provide significant speed-ups in comparison…
The high computational cost of ab-initio methods limits their application in predicting electronic properties at the device scale. Therefore, an efficient method is needed to map the atomic structure to the electronic structure quickly.…
We present an approach to molecular-dynamics simulations of ferrofluids on graphics processing units (GPUs). Our numerical scheme is based on a GPU-oriented modification of the Barnes-Hut (BH) algorithm designed to increase the parallelism…
The prediction of a dielectric breakdown in a high-voltage device is based on criteria that evaluate the electric field along field lines. Therefore it is necessary to efficiently compute the electric field at arbitrary points in space. A…
The fundamental properties of molecules bridge experiment and theory. Transport properties (diffusion, thermal diffusion, thermal conductivity and viscosity) of binary mixtures are measurable in experiments, and well-defined in theory, but…
Coherent transport of an excitation through a network corresponds to continuous-time quantum walk on a graph, and the transport properties of the system may be radically different depending on the graph and on the initial state. The…
Developing simplified, but accurate, theoretical approaches to treat heat transport on all length and time scales is needed to further enable scientific insight and technology innovation. Using a simplified form of the Boltzmann transport…
An efficient implicit kinetic scheme is developed to solve the stationary phonon Boltzmann transport equation (BTE) based on the non-gray model including the phonon dispersion and polarization. Due to the wide range of the dispersed phonon…
We present a novel, hardware-agnostic implementation strategy for lattice Boltzmann (LB) simulations, which yields massive performance on homogeneous and heterogeneous many-core platforms. Based solely on C++17 Parallel Algorithms, our…
In this paper we solve the Boltzmann transport equation using AI libraries. The reason why this is attractive is because it enables one to use the highly optimised software within AI libraries, enabling one to run on different computer…
In recent years, high performance scientific computing on graphics processing units (GPUs) have gained widespread acceptance. These devices are designed to offer massively parallel threads for running code with general purpose. There are…