Real-time electron dynamics & linear-response excited-state properties of molecules and materials
EMSL Project ID
42591
Abstract
This is a two-pronged proposal aimed to address excited state properties in molecules and materials using real-time electronic dynamics and linear response based excited-state approaches in combination with novel materials embedding models. 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
2010-10-14
End Date
2011-10-16
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Spin–orbit DFT with analytic gradients and applications to heavy element compounds
Zhang Z. 2014. "Spin–orbit DFT with Analytic Gradients and Applications to Heavy Element Compounds." Theoretical Chemistry Accounts 133:1588. doi:10.1007/s00214-014-1588-0
Visible Light Absorption of N-Doped TiO2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations
Govind N, KA Lopata, RJ Rousseau, A Andersen, and K Kowalski. 2011. "Visible Light Absorption of N-Doped TiO2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations." The Journal of Physical Chemistry Letters 2(21):2696-2701. doi:10.1021/jz201118r