Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

The primary focus of GAMESS over the last 5 years has been the development of new high-
performance codes that are able to take effective and efficient advantage of the most …

This Article presents two optimized multi-GPU algorithms for Fock matrix construction,
building on the work of Ufimtsev and Martinez [J. Chem. Theory Comput. 2009, 5, 1004 …

The increasing availability of graphics processing units (GPUs) for scientific computing has
prompted interest in accelerating quantum chemical calculations through their use …

A novel implementation of the self-consistent field (SCF) procedure specifically designed for
high-performance execution on multiple graphics processing units (GPUs) is presented. The …

This article presents an optimized algorithm and implementation for calculating resolution-of-
the-identity Hartree–Fock (RI-HF) energies and analytic gradients using multiple graphics …

Density functional theory (DFT) has been a cornerstone in computational chemistry, physics,
and materials science for decades, benefiting from advancements in computational power …

A framework to offload four-index two-electron repulsion integrals to graphical processing
units (GPUs) using OpenMP is discussed. The method has been applied to the Fock build …

Electronic structure calculations have the potential to predict key matter transformations for
applications of strategic technological importance, from drug discovery to material science …

The computation of two-electron repulsion integrals (ERIs) is often the most expensive step
of integral-direct self-consistent field methods. Formally it scales as O (N 4), where N is the …