NIRI GOVIND Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory "Exploring Valence and X-ray Spectroscopies with Real-Time and Linear-Response Time-Dependent Density Functional Theory" Wednesday, January 13, 2016 -- 3:30 P.M. 499 Dirac Science Library
Abstract: In this seminar recent and ongoing developments geared towards studying valence and core-level excited states with real-time (RT) and linear-response (LR) time-dependent density functional theory (TDDFT) will be presented. In addition to being able to provide detailed time resolved information, real-time approaches can also be used to calculate the optical response of systems with high densities of states like large chromophores, transition metal oxides and core-level excitations seamlessly. Recent developments and applications on how RT-TDDFT can be used to model excited-state absorption will also be highlighted. Finally, recent developments and applications of traditional frequency domain or LR-TDDFT for the calculation of X-ray absorption and valence-to-core X-ray emission spectra will also be covered in this talk.