Modeling valence and core-level spectra of molecules and materials via linear-response and real-time TDDFT
EMSL Project ID
47703
Abstract
This is a three-pronged proposal aimed to address valence and core-level excited state properties in molecules and materials using linear-response and real-time TDDFT. 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 EMSL users at UW and LBL; and exploratory computational experiments to address ongoing mysteries and to act as a driver for new experiments at EMSL.
Project Details
Start Date
2012-10-01
End Date
2013-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members