Professeur, chimie théorique, Laboratoire de Chimie Inorganique REdox (CIRE), Département de Chimie Moléculare (DCM, UMR CNRS/UGA 5250), Institut de Chimie Moléculaire de Grenoble(ICMG, FR-2607), Université Grenoble Alpes, 301 rue de la Chimie, CS 40700, 38058 Grenoble Cedex 9, FRANCE.

Video Recording

Abstract

Ordinary density-functional theory (DFT) is restricted to calculating the static electronic energy and density of the electronic ground state. Time-dependent (TD) DFT is a parallel formalism which allows us to extend the power of DFT to treat time-dependent perturbations. Time-dependent response theory then allows us to calculate absorption spectra from TD-DFT and hence to treat excited states. This formalism is explained at the level of a Masters student, first by setting the stage with a reminder of simple wave function theory for excited states as well as some more advanced ab initio quantum chemistry ideas, and then by focusing on TD-DFT. Some illustrative examples are also presented ^{1,2} . We also direct the interested reader to highly-cited review articles, including our own ^{3,4} .

References

^{1} D. Magero, M.E. Casida, G. Amolo, N. Makau, and L. Kituyi, J. Photochem. Photobiol.A348, 305 (2017). “Partial Density of States Ligand Field Theory (PDOS-LFT): Recovering a LFT-Like Picture and Application to Photoproperties of Ruthenium(II) Polypyridine Complexes” ^{2} O. Valsson, C. Filippi, and M.E. Casida, J. Chem. Phys.140 134305 (2014). “Regarding the use and misuse of retinal protonated Schiff base photochemistry as a test case for time- dependent density-functional theory" ^{3} M.E. Casida, J. Mol. Struct. (Theochem)914, 3 (2009). “Review: Time-Dependent Density-Functional Theory for Molecules and Molecular Solids” ^{4} M.E. Casida and M. Huix-Rotllant, arXiv:1108.0611v1, Annu. Rev. Phys. Chem.63, 287 (2012). “Progress in Time-Dependent Density-Functional Theory."

The Cooper Union for the Advancement of Science and Art is pleased to provide support for the 2024 VWSCC through a generous donation from Alan Fortier.

We thank Leibniz Institute for Catalysis (LIKAT) and CECAM for their support.