Resonant X-ray spectroscopy of molecules and molecular assemblies using STEX and TDDFT
EMSL Project ID
46900
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
Project type
Exploratory Research
Start Date
2012-02-20
End Date
2013-02-24
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Biggs JD, Y Zhang, D Healion, N Govind, and S Mukamel. 2013. "Dissecting X-Ray Raman Resonances Using Four-Wave Mixing." In Proceedings of the XVIIIth International Conference on Ultrafast Phenomena, vol. 41, pp. 05040-1 to 05040-3. EDP Sciences, Les Ulis, France.
Helion D, Y Zhang, JD Biggs, N Govind, and S Mukamel. 2012. "Entangled valence electron-hole dynamics revealed by stimulated attosecond x-ray Raman scattering." Journal of Physical Chemistry Letters 3(17):2326-2331. doi:10.1021/jz300981w
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