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, though, 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.
Now, after an additional 25 years of DFT’s evolution, it is timely to reflect on this critical development. Our examination will address 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. To this end, we have assembled fourteen leading international experts on DFT, all of whom were either present at the theory’s challenging inception or contributed to its rise to prominence. With the benefit of hindsight, we will explore both the scientific and historical dimensions of DFT, while also offering insights into its future role in chemistry and physics.
The event is free of charge and open to the public but registration is required. Participants will have an opportunity to register to a symposium dinner in the registration form. There you will also be asked if you want to make a contribution to the discussion. If so, you will be asked to submit a title and abstract that we can make available to all participants.
Royal Swedish Academy of Sciences and held at its premises in Stockholm.
Organising committee
Sture Nordholm and Trygve Helgaker, members of the Royal Swedish Academy of Sciences
Programme
Day 1, November 7
09:00
Welcome remarks
09:10
From Xα to DFT to DMFT, an XC hole perspective
Evert Jan Baerends, Vrije Universiteit, Netherlands
09:50
From muffin tins to robots – 7 decades of DFT
Dennis Salahub, University of Calgary, Canada
10:30
Coffee break – with discussion
11:00
DFT: Advances in Functional Approximations and in Theory of Excited States
Weitao Yang, Duke University, USA
11:40
50 years in density functional theory
Robert O. Jones, Forschungszentrum Jülich, Germany
12:20
Lunch (included for all participants)
13:30
How chemistry learned to stop worrying and love DFT – The view from the bottom
Kieron Burke, University of California, Irvine, USA
14:10
DFT: pro and con arguments
Andreas Savin, Laboratoire de chimie theorique, CNRS and Sorbonne University, Paris, France
14:50
Coffee break- with discussion
15:20
Almost Present at the Creation: How the DFT Ladder was Built
John Perdew, Tulane University, USA
16:20
Full Circle! – My Life in DFT
Axel Becke, Dalhousie University, Canada (lecture on zoom)
17:20
End of Day 1
18:00
Symposium dinner – with Recollections of Absent Friends of DFT (registration for the dinner has closed)
Day 2 November 8
09:00
John Pople’s DFT journey: From sceptic to enthusiast and back again
Peter Gill, University of Sydney, Australia
09:40
Density-Functional Theory: Beauty and The Beast
Trygve Helgaker, University of Oslo, Norway
10:20
Coffee break with discussion
10:50
A Canadian perspective on the rise of Density Functional Theory in Chemistry, with focus on intermolecular chemistry
Erin Johnson, Dalhousie University, Canada
11:30
Density Functional Theory: The Natural Choice for Large Systems and Non-Experts
Stefan Grimme, University of Bonn, Germany
12:10
Lunch (included for all participants)
13:30
DFT: Recollections and Wavefunctions
David Tozer, Durham University, UK
14:10
Trying to be faster and more accurate and sometimes finding interesting failures: Reflections on my research in DFT
Martin Head-Gordon, University of California, Berkeley, USA
14:50
From academia to Microsoft Research: my DFT journey
Paola Gori-Giorgi, AI for Science, Microsoft Research
15:30
Coffee break with discussion
16:00
Comments and questions on talks and submitted papers
17:30
End of symposium
Photo: Adobe Stock Photos
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Kontakt: Peter Brandén
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