Linear-response, real-time electron dynamics & high-level excited-state properties of molecules and materials
EMSL Project ID
46003
Abstract
This is a three-pronged proposal aimed to address excited state properties in molecules and materials using linear-response TDDFT, real-time electronic dynamics and high-level coupled cluster approaches. 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
2011-10-04
End Date
2012-10-07
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Lopata KA, BE Van Kuiken, M Khalil, and N Govind. 2012. "Linear-response and real-time time-dependent density functional theory studies of core-level near-edge x-ray absorption." PNNL-SA-88981, Pacific Northwest National Laboratory, Richland, WA.
Zhang Y, JD Biggs, D Healion, N Govind, and S Mukamel. 2012. "Core and Valence Excitations in Resonant X-ray Spectroscopy using Restricted Excitation Window Time-dependent Density Functional Theory." Journal of Chemical Physics 137(19):Article No. 194306. doi:10.1063/1.4766356