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
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
Lopata KA, R Reslan, MI Kowalska, D Neuhauser, N Govind, and K Kowalski. 2011. "Excited-state studies of polyacenes: A comparative picture using EOMCCSD, CR-EOMCCSD(T), range-separated (LR/RT)-TDDFT, TD-PM3 and TD-ZINDO." Journal of Chemical Theory and Computation 7(11):3686-3693.
Reslan R, KA Lopata, CD Arntsen, N Govind, and D Neuhauser. 2012. "Electron transfer beyond the static picture: A TDDFT/TD-ZINDO study of a pentacene dimer." Journal of Chemical Physics 137(22):22A502-1 - 22A502-6.
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