Quantum chemistry enables to study systems with chemical accuracy (< 1 kcal/mol from
experiment) but is restricted to a handful of atoms due to its computational expense. This has …

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 …

Modern quantum chemistry algorithms are increasingly able to accurately predict molecular
properties that are useful for chemists in research and education. Despite this progress …

We have ported and optimized the graphics processing unit (GPU)-accelerated QUICK and
AMBER-based ab initio quantum mechanics/molecular mechanics (QM/MM) implementation …

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 …

Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …

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

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

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 …

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 …