Lead Chief Investigator

Rika Kobayashi ANUSF and ITS Staff, Division of Information, Australian National University

Project Title

Time-Dependent Density Functional Calculations of the Electronic Spectra of Charge-transfer Systems

Brief Description for General Publications

The energetics of the excited states of a system are believed to be important for the understanding of the energy transfer processes in photosynthetic systems. We have successfully studied the excited state energies of the retinal molecule, but would now like to extend the study to other similar molecules, and to also include parts of the protein structure surrounding the retinal molecule in order to extend our understanding of this system. Additionally we propose to investigate the excitation energies of impurities (particularly nickel) in diamond lattices in order to help understand the electronic absorption spectra which has not been studied extensively by ab initio methods.