Jorge L. Galvez Vallejo

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: 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.

TL;DR: Performance benchmarks against the popular quantum chemistry software package GAMESS indicate that JuliaChem displays performance that is competitive with that of GAMESS, showing that Julia could be a potentially useful tool for the field of electronic structure theory.

TL;DR: In this paper, a many-GPU algorithm and implementation of a molecular-fragmentation-based RI-MP2 method are presented that enable correlated calculations on over 180,000 electrons and 45,000 atoms using up to the entire Summit supercomputer in 12 minutes.