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Resonant X-ray spectroscopy of molecules and molecular assemblies using STEX and TDDFT

EMSL Project ID


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
End Date


Principal Investigator

Shaul Mukamel
University of California, Irvine

Team Members

Kenneth Lopata
Louisiana State University

Niranjan Govind
Pacific Northwest National Laboratory

Marat Valiev
Environmental Molecular Sciences Laboratory

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