Real-time electron dynamics & linear-response excited-state properties of molecules and materials
EMSL Project ID
42591
Abstract
This is a two-pronged proposal aimed to address excited state properties in molecules and materials using real-time electronic dynamics and linear response based excited-state approaches in combination with novel materials embedding models. This effort will be a combination of development and application with three distinct and simultaneous thrusts: development of the functionality within the NWChem framework; collaboration with ongoing spectroscopy experiments at EMSL; and exploratory computational experiments to address ongoing mysteries and to act as a driver for new experiments at EMSL.
Project Details
Start Date
2010-10-14
End Date
2011-10-16
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members