Related papers: Accelerating Ab Initio Nuclear Physics Calculation…
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…
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.…
We accelerated an ab-initio molecular QMC calculation by using GPGPU. Only the bottle-neck part of the calculation is replaced by CUDA subroutine and performed on GPU. The performance on a (single core CPU + GPU) is compared with that on a…
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…
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…
A finite-difference Micromagnetic simulation code written in MATLAB is presented with Graphics Processing Unit (GPU) acceleration. The high performance of Graphics Processing Unit (GPU) is demonstrated compared to a typical Central…
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…
We describe how quantum Monte Carlo calculations using the CASINO software can be accelerated using graphics processing units (GPUs) and OpenACC. In particular we consider offloading Ewald summation, the evaluation of long-range two-body…
We provide a preliminary study on utilizing GPU (Graphics Processing Unit) to accelerate computation for three simulation optimization tasks with either first-order or second-order algorithms. Compared to the implementation using only CPU…
We describe the use of Graphics Processing Units (GPUs) for speeding up the code NBODY6 which is widely used for direct $N$-body simulations. Over the years, the $N^2$ nature of the direct force calculation has proved a barrier for…
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…
Effective Hamiltonian calculations for large quantum systems can be both analytically intractable and numerically expensive using standard techniques. In this manuscript, we present numerical techniques inspired by Nonperturbative…
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn-Sham density functional theory. In particular, we develop a batch variant of the…
This paper presents the benchmarking and scaling studies of a GPU accelerated three dimensional compressible magnetohydrodynamic code. The code is developed keeping an eye to explain the large and intermediate scale magnetic field…
We present a GPU-accelerated cosmological simulation code, PhotoNs-GPU, based on algorithm of Particle Mesh Fast Multipole Method (PM-FMM), and focus on the GPU utilization and optimization. A proper interpolated method for truncated…
Highly-parallel graphics processing units (GPUs) can improve the speed of micromagnetic simulations significantly as compared to conventional computing using central processing units (CPUs). We present a strategy for performing…
To accelerate the solution of large eigenvalue problems arising from many-body calculations in nuclear physics on distributed-memory parallel systems equipped with general-purpose Graphic Processing Units (GPUs), we modified a previously…
The MuST package is a computational software designed for ab initio electronic structure calculations for solids. The Locally Self-consistent Multiple Scattering (LSMS) method implemented in MuST allows to perform the electronic structure…
Quasiparticle self-consistent many-body perturbation theory (MBPT) methods that update both eigenvalues and eigenvectors can calculate the excited-state properties of molecular systems without depending on the choice of starting points.…
We outline how auxiliary-field quantum Monte Carlo (AFQMC) can leverage graphical processing units (GPUs) to accelerate the simulation of solid state sytems. By exploiting conservation of crystal momentum in the one- and two-electron…