David Poole

TL;DR: A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented, which include fragmentation methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory.

TL;DR: A brief history of advances in both hardware and software, from the early days of IBM mainframes to the current emphasis on accelerators and modern programming practices is provided.

TL;DR: This work presents a high-performance, GPU (graphics processing unit)-accelerated algorithm for building the Fock matrix that uses a novel dynamic load balancing scheme that maximizes the GPU throughput and avoids thread divergence that could occur due to integral screening.

TL;DR: In this article, an implementation of the self-consistent field (SCF) procedure specifically designed for high-performance execution on multiple graphics processing units (GPUs) is presented.

TL;DR: In this paper, a new fragmentation-based Hartree-Fock matrix build algorithm designed for scaling on many-GPU architectures is presented, which uses a dynamic load balancing scheme based on a binned shell-pair container to distribute batches of significant shell quartets with the same code path to different GPUs.