Related papers: GPU Acceleration of Large-Scale Full-Frequency GW …
This paper presents a GPU-accelerated computational framework for reconstructing high resolution (HR) LF images under a mixed Gaussian-Impulse noise condition. The main focus is on developing a high-performance approach considering…
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 introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets…
This work provides a proof of concept for the computation of pure gluonic amplitudes in quantum chromodynamics (QCD) on graphics processing units (GPUs). The implementation relies on the Berends-Giele recursion algorithm and, for the first…
We present a simple and accurate GW implementation based on a combination of a Laplace transformation (LT) and other acceleration techniques used in post-SCF quantum chemistry, namely, natural auxiliary functions and the frozen-core…
With large-scale Integral Field Spectroscopy (IFS) surveys of thousands of galaxies currently under-way or planned, the astronomical community is in need of methods, techniques and tools that will allow the analysis of huge amounts of data.…
Energy-efficiency is a key concern for neural network applications. To alleviate this issue, hardware acceleration using FPGAs or GPUs can provide better energy-efficiency than general-purpose processors. However, further improvement of the…
Achieving high performance for GPU codes requires developers to have significant knowledge in parallel programming and GPU architectures, and in-depth understanding of the application. This combination makes it challenging to find…
The geometric multigrid method (GMG) is one of the most efficient solving techniques for discrete algebraic systems arising from elliptic partial differential equations. GMG utilizes a hierarchy of grids or discretizations and reduces the…
Loopy Belief Propagation (LBP) is a widely used approximate inference algorithm in probabilistic graphical models, with applications in computer vision, error correction codes, protein folding, program analysis, etc. However, LBP faces…
A new implementation of many-body calculations is of paramount importance in the field of computational physics. In this study, we leverage the capabilities of Field Programmable Gate Arrays (FPGAs) for conducting quantum many-body…
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…
A high-performance implementation of a multiphase lattice Boltzmann method based on the conservative Allen-Cahn model supporting high-density ratios and high Reynolds numbers is presented. Metaprogramming techniques are used to generate…
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…
With the fast developments of high-performance computing, first-principles methods based on quantum mechanics play a significant role in materials research, serving as fundamental tools for predicting and analyzing various properties of…
A principally novel approach towards solving the few-particle (many-dimensional) quantum scattering problems is described. The approach is based on a complete discretization of few-particle continuum and usage of massively parallel…
Branch-and-Bound (B&B) algorithms are time intensive tree-based exploration methods for solving to optimality combinatorial optimization problems. In this paper, we investigate the use of GPU computing as a major complementary way to speed…
The exploitation of space group symmetries in numerical calculations of periodic crystalline solids accelerates calculations and provides physical insight. We present results for a space-group symmetry adaptation of electronic structure…
We present a new implementation of the numerical integration of the classical, gravitational, N-body problem based on a high order Hermite's integration scheme with block time steps, with a direct evaluation of the particle-particle forces.…
The GW Approximation is an ab initio approach to calculating electronic structure which avoids using the Local Density (LDA) Approximation, the Generalized Gradient (GGA) Approximation, or similar density functionals. It goes beyond the…