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 …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of
complex molecular systems and processes, including chemical reactions, by unifying …

We present in detail the recently derived ab initio molecular dynamics (AIMD) formalism
[Alonso et al. Phys. Rev. Lett. 2008, 101, 096403], which due to its numerical properties, is …

Ab initio molecular dynamics is an irreplaceable technique for the realistic simulation of
complex molecular systems and processes from first principles. This paper proposes a …

Conspectus First-principles molecular dynamics (FPMD) and its quantum mechanical-
molecular mechanical (QM/MM) extensions are powerful tools to follow the real-time …

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 …

The field of nonadiabatic dynamics has matured over the last decade with a range of
algorithms and electronic structure methods available at the moment. While the community …

The interface for VENUS and NWChem, and the resulting software package for direct
dynamics simulations are described. The coupling of the two codes is considered to be a …