Related Basic Energy Sciences Project
Scalable Methods for Electronic Excitation and Optical Responses of Nanostructures: Mathematics to Algorithms to Observables
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. In this project, theoretical methods to treat
elementary excitations will be developed that merge molecular
and solid-state methods to address the special challenges of large disordered
nanostructures. This project adapts molecular methods to treat large numbers of
particles, and solid state methods to treat systems with disorder. Underlying all of
the simulation methods are common mathematical kernels from numerical linear algebra
and optimization theory that are being addressed by
close interactions between application scientists and mathematicians. The project
will advance modeling of optical response, charge transport, coupling between radiation
and nanomotion in nanostructures of all kinds, as well as providing broader impacts from the improvements
in electronic structure simulation methodology and fundamental algorithms in applied
mathematics.
Institutions Involved
- Lawrence Berkeley National Laboratory - Martin Head-Gordon, Juan Meza, Steven Louie,
Charles Rendleman, Lin-Wang Wang, John Bell, Chao Yang, Andrew Danning
- Princeton University - Emily Carter
- Texas - Jim Chelikowsky
- Minnesota - Yousef Saad
Principal Investigator
Martin Head-Gordon
mhg@bastille.cchem.berkeley.edu
Lawrence Berkeley National Laboratory
