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
Related Publications
Govind N, and WA De Jong. 2014. "Simulating Cl K-edge X-ray absorption spectroscopy in MCl62- (M= U, Np, Pu) complexes and UOCl5- using time-dependent density functional theory." Theoretical Chemistry Accounts 133(4):1-7. doi:10.1007/s00214-014-1463-z
Lopata KA, and N Govind. 2013. "Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory." Journal of Chemical Theory and Computation 9(11):4939-4946. doi:10.1021/ct400569s
Silverstein DW, N Govind, HJJ van Dam, and L Jensen. 2013. "Simulating one-photon absorption and resonance Raman scattering spectra using analytical excited state energy gradients within time-dependent density functional theory." Journal of Chemical Theory and Computation 9(12):5490-5503. doi:10.1021/ct4007772
Simulating one-photon absorption and resonance Raman scattering spectra using analytical excited state energy gradients within time-dependent density functional theory