Understanding time-dependent density-functional theory (TD-DFT)

Mark E. Casida

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. A 348, 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."

Notes

pdfNotes supporting the presentation (800 KB)

pdfPresentation slides (6.5 MB)