Tuned density functional theory applied in time-dependent density functional theory calculations of optical and chiroptical properties
Moore, Barry E., II
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Using known properties of the elusive exact density functional, optimally “tuned” exchange correlation functionals are generated, and used, to compute optical and chiroptical properties. Although the optimal tuning is only guaranteed to yield correct fundamental gaps, the minimization of delocalization errors improves assorted properties calculations. The optical gaps in time-dependent density functional theory are also improved versus standard exchange correlation functionals. The charge-transfer problem is clearly identified using various descriptors in the literature as well as a new descriptor created with Dr. Jochen Autschbach. The so-called “charge-transfer-like” problem is reexamined and found to be a differential electron correlation concern. The research paths traversed through the dissertation led to a new project focused on circularly polarized luminescence of lanthanide compounds. The new project is outlined, issues are established, and relevant equations are presented.