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 …

After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

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

Computational simulation has become accepted as a third mode of discovery, together with
theory and experimentation, 1 and atomistic molecular simulation is one of the most widely …

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 …

The deployment of many-body quantum chemistry methods onto massively parallel high-
performance computing (HPC) platforms is reviewed. The particular focus is on highly …

Simulations of condensed matter systems at the hybrid density functional theory level pose
significant computational challenges. The elevated costs arise from the non-local nature of …

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