TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …

Developed over the past decade, TeraChem is an electronic structure and ab initio
molecular dynamics software package designed from the ground up to leverage graphics …

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

The accurate and systematically improvable frozen natural orbital (FNO) and natural
auxiliary function (NAF) cost-reducing approaches are combined with our recent coupled …

Accelerated discovery with machine learning (ML) has begun to provide the advances in
efficiency needed to overcome the combinatorial challenge of computational materials …

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 …

We demonstrate the use of Googles cloud-based Tensor Processing Units (TPUs) to
accelerate and scale up conventional (cubic-scaling) density functional theory (DFT) …

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

Acceleration of the density-functional tight-binding (DFTB) method on single and multiple
graphical processing units (GPUs) was accomplished using the MAGMA linear algebra …

With the growing reliance of modern supercomputers on accelerator-based architecture
such a graphics processing units (GPUs), the development and optimization of electronic …