INQ is an engine for real-time electronic structure simulations, using time-dependent density functional theory. Being nonperturbative, it excels at the simulation of electronic and ionic motion far from equilibrium. It is written from scratch to work on graphic processing units (GPUs), and makes use of modern code design features and takes advantage of newly available hardware. The Molecular Foundry offers support and training in setting up and running INQ calculations.
Was this page useful?
Send

