Electronic and other elementary excitations play a central role in understanding and controlling the properties of nanostructures. Yet at present, simulation methods are inadequate to describe these properties, because they don't scale well or don't provide the necessary accuracy. This project seeks to develop theoretical methods to treat elementary excitations that merge molecular and solid-state methods to address the special challenges of large disordered nanostructures.

 

Underlying all of the simulation methods are common mathematical kernels from numerical linear algebra and optimization theory that will be addressed by close interactions between application scientists and mathematicians. The work described here specifically advances modeling of optical response, charge transport, coupling between radiation and nanomotion in nanostructures of all kinds, as well as provides broader impacts from the improvements in electronic structure simulation methodology and fundamental algorithms in applied mathematics.

 

This project is jointly funded by DOE Office of Science Basic Energy Sciences and Advanced Scientific Computing Research.