Related papers: Extending GPU-Accelerated Gaussian Integrals in th…
This paper presents a new major release of the program FIESTA (Feynman Integral Evaluation by a Sector decomposiTion Approach). The new release is mainly aimed at optimal performance at large scales when one is increasing the number of…
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructures. The code is designed for efficient parallel execution on…
Accurate large-scale Kohn-Sham density functional theory (DFT) calculations are essential for modeling complex material systems, including interfaces, defects, nanoclusters, and twisted two-dimensional heterostructures. Achieving chemical…
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)…
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…
Fast, high-order accurate algorithms for electromagnetic scattering from axisymmetric objects are of great importance when modeling physical phenomena in optics, materials science (e.g. meta-materials), and many other fields of applied…
A computational procedure is developed for the efficient calculation of derivatives of integrals over non-separable Gaussian-type basis functions, used for the evaluation of gradients of the total energy in quantum-mechanical simulations.…
Image computation is a fundamental tool for performance assessment of astronomical instrumentation, usually implemented by Fourier transform techniques. We review the numerical implementation, evaluating a direct implementation of the…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
Performance optimization is the art of continuous seeking a harmonious mapping between the application domain and hardware. Recent years have witnessed a surge of deep learning (DL) applications in industry. Conventional wisdom for…
In this paper, we propose TensorFHE, an FHE acceleration solution based on GPGPU for real applications on encrypted data. TensorFHE utilizes Tensor Core Units (TCUs) to boost the computation of Number Theoretic Transform (NTT), which is the…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
The progress made in accelerating simulations of fluid flow using GPUs, and the challenges that remain, are surveyed. The review first provides an introduction to GPU computing and programming, and discusses various considerations for…
Solving discretized versions of the Dirac equation represents a large share of execution time in lattice Quantum Chromodynamics (QCD) simulations. Many high-performance computing (HPC) clusters use graphics processing units (GPUs) to offer…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
Computational Fluid Dynamics (CFD) simulations are essential for analyzing and optimizing fluid flows in a wide range of real-world applications. These simulations involve approximating the solutions of the Navier-Stokes differential…
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different…
In this paper we announce the public release of a massively-parallel, GPU-accelerated software, which is the first to combine both coarse-grained molecular dynamics and field-theoretical simulations in one simulation package. MATILDA.FT…
Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…