DFT in Chemistry — Dispute at Inception and Rise to Prominence

DFT in Chemistry — Dispute at Inception and Rise to Prominence 

Today, Kohn–Sham density-functional theory (DFT) is the workhorse of computational electronic-structure theory. However, for a long time, the development of modern DFT within the field of physics was met with skepticism by most chemists, who preferred the rigor of wave-function methods in quantum mechanics. By the 1990s, however, the approximations within DFT had improved sufficiently to capture the interest of leading quantum chemists, sparking a period of rapid development and widespread application of DFT in chemical research. The significance of this shift was underscored in 1998 when the Nobel Prize in Chemistry was awarded to Walter Kohn and John Pople, with the incorporation of DFT into chemistry cited as a key motivation. 

The purpose of the symposium, after an additional 25 years of DFT’s evolution, was to reflect on this critical development. The speakers addressed the limitations that initially hindered DFT’s acceptance, the innovative approximations that eventually garnered the respect of the chemistry community, and the key figures who drove these breakthroughs.

The list of speakers consisted of sixteen leading international experts on DFT, all of whom were either present at the theory’s challenging inception or contributed to its rise to prominence, in order of appearance: Evert Jan Baerends, Dennis Salahub, Weitao Yang, Robert O. Jones, Peter Gill, Andreas Savin, John Perdew, Axel Becke, Kieron Burke, Trygve Helgaker, Erin Johnson, Stefan Grimme, David Tozer, Martin Head-Gordon, Paola Gori-Giorgi, and Gustavo Scuseria. 

Place: Kungl. Vetenskapsakademien, Stockholm, Sweeden. 2024.11.07–2024.11.08  

Program and presentations

https://www.kva.se/evenemang/dft-in-chemistry-dispute-at-inception-and-rise-to-prominence/ 

Some presentations are available online: https://www.youtube.com/watch

Funding

The meeting was sponsored by the Swedish Academy of Sciences and the Wenner-Gren Foundations. 

Contact information, Hylleraas Centre

Trygve Helgaker, helgaker@uio.no .