Virtual Winter School on Computational Chemistry

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The Role of Philosophy in Density-Functional Theory (DFT) and in Time-Dependent (TD) DFT

Mark E. Casida

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

Video Recording


It is proposed that the real objective of theory is not to obtain perfect agreement with experiment, but rather to obtain useful approximate solutions to idealized models. In so doing, I expect to take a slightly daring approach to presenting my own view of theoretical chemistry along with some review of the culture and folklore of quantum chemistry. I will try to apply this knowledge to give a broader picture of the intimate interrelationship between theory and approximations in density-functional theory (DFT) and time-dependent (TD) DFT and, I hope, convince the audience that getting good agreement with experiment using approximations with no theoretical basis at all is, at best, a questionable practice.