Q-Chem Webinar 10

Free Ride Through Some Aspects of Density Functional Theory

Emil Proynov
Presented by Emil Proynov on


Abstract

Density functional theory (DFT) is a very useful, practical theory. It is also extremely interesting and intriguing, having certain logical subtleties that sometimes are hard to comprehend at once. The first part of this webinar will be devoted to some of these subtleties that have an impact on how one uses DFT in practice. Next, a brief overview of the extensive functional library in Q-Chem will be given along the Jacob's ladder, focusing in more detail on specific hyper-GGA type of functionals and on how one can use them to tackle effects of static correlation. Finally, if time allows, the problem of obtaining the true Kohn-Sham potential for functionals depending explicitly on the Kohn-Sham orbitals will be discussed.