Related papers: GPU-Portable Real-Space Density Functional Theory …

Hybrid computational architectures based on the joint power of Central Processing Units and Graphic Processing Units (GPUs) are becoming popular and powerful hardware tools for a wide range of simulations in biology, chemistry, engineering,…

Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…

Networks of interconnected resistors, springs and beams, or pores are standard models of studying scalar and vector transport processes in heterogeneous materials and media, such as fluid flow in porous media, and conduction, deformations,…

AMD Instinct$^\text{TM}$ MI300A is the world's first data center accelerated processing unit (APU) with memory shared between the AMD "Zen 4" EPYC$^\text{TM}$ cores and third generation CDNA$^\text{TM}$ compute units. A single memory space…

We compare different Poisson solvers within the context of an electrostatic Vlasov-Poisson system. These schemes are implemented as part of the IPPL (Independent Parallel Particle Layer) library (Frey et al., 2024), which provides…

The predominance of Kohn-Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software…

We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…

Quantum computer simulators are crucial for the development of quantum computing. In this work, we investigate the suitability and performance impact of GPU and multi-GPU systems on a widely used simulation tool - the state vector simulator…

One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory…

General Purpose Graphics Processing Unit (GPGPU) computing plays a transformative role in deep learning and machine learning by leveraging the computational advantages of parallel processing. Through the power of Compute Unified Device…

First-principles density functional theory (DFT) with plane wave (PW) basis set is the most widely used method in quantum mechanical material simulations due to its advantages in accuracy and universality. However, a perceived drawback of…

The high-performance computing (HPC) community has recently seen a substantial diversification of hardware platforms and their associated programming models. From traditional multicore processors to highly specialized accelerators, vendors…

This paper presents, to the author's knowledge, the first graphics processing unit (GPU) accelerated program that solves the evolution of interacting scalar fields in an expanding universe. We present the implementation in NVIDIA's Compute…

The scaling of computation throughput continues to outpace improvements in memory bandwidth, making many deep learning workloads memory-bound. Kernel fusion is a key technique to alleviate this problem, but the fusion strategies of existing…

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…

The graphics processing unit (GPU) has emerged as a powerful and cost effective processor for general performance computing. GPUs are capable of an order of magnitude more floating-point operations per second as compared to modern central…

Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

Graphical Processing Units (GPUs) have recently become a valuable computing tool for the acquisition of data at high rates and for a relatively low cost. The devices work by parallelizing the code into thousands of threads, each executing a…

Computational fluid dynamics and fluid-structure interaction simulations involving moving and deforming bodies is extremely hard. In this work, we present a graphical processing unit (GPU) optimized implementation of the sharp-interface…