DOE Software Center for Non-perturbative Studies of Functional Materials Under Non-equilibrium Conditions (NPNEQ)*

Fundamental processes that underlie transformations of energy and information in material systems are intrinsically non-equilibrium in character as they involve additional coupling of electronic and ionic degrees of freedom to external time-dependent perturbations such as light or electrical voltages. Understanding and controlling the quantum non-equilibrium nature of functional materials on the characteristic Angstrom ( Å, 10^-10 m) length scales and femtosecond (fs, 10^-15 s) time scales of electronic motion is a crucial component in the rational design of energy-relevant materials and devices.
In this presentation, we will introduce the software center, NPNEQ, where the open-source real-time time-dependent density-functional-theory (RT-TDDFT) code is being developed. We will also discuss about joint theory-experiment scientific research plan that will fully take advantage of the RT-TDDFT code that exploits the full potential of the GPU-CPU architectures as well as the ultrafast experimental capability at SLAC.