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
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.