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Sponsored by the Computer Science Research Institute
and the Physical & Chemical Sciences Center
at Sandia National Laboratories, Albuquerque, New Mexico

Date: August 14-16 2002
Place: Wyndham Hotel at the International Sunport, Albuquerque, New Mexico


In Pursuit of the "Divine" Functional, Science 298 (5594), 759 (2002)
"Correction: In the Perspective it might appear that Anne Chaka proposed the solution of local mixing. This is not the case. The idea of local mixing is put forward by Gustavo Scuseria, Rice University, and you can read more about it here."

Ann Mattsson Publications
(Preprints and reprints for Refs. 12, 13 and 15 are available at this page.)

Read about the workshop - Sandia LabNews, August 23, 2002 (PDF format)


During the past decade advances in algorithms and parallel computers have greatly expanded the size and complexity of systems that can be studied using density functional theory (DFT). As a result, DFT calculations now commonly play an important role in materials research programs, where they provide qualitative insights into physical processes and quantitative information used in simulations of macroscopic systems. The prevalence of DFT calculations has better revealed deficiencies in current approximate exchange-correlation functionals that limit their accuracy and usefulness. At the same time, the increasing capability and importance of DFT calculations has created greater urgency for developing more accurate exchange-correlation functionals. Because DFT is expected to play an increasingly important role in future research programs, we feel it is timely to bring together leading theorists and practitioners to learn about deficiencies in exchange-correlation functionals and discuss ideas for developing improved functionals.

While deficiencies of the current DFT functionals are well known to exist, unsuccessful calculations are not usually published in journal articles. The first part of the workshop will contain presentations on deficiencies of current exchange-correlation functionals. This part will be moderated/chaired by Prof. Michael Teter. There will be about 10 presentations with 15 minutes for the formal presentation and 5 to 15 minutes for questions and discussion.

The second part of the workshop will address strategies for development of new functionals, and will be moderated/chaired by Prof. John Perdew. Also this part of the workshop will have about 10 presentations but with 25 minutes formal presentation and 5-15 minutes for questions and discussions.

Professor Walter Kohn will give opening remarks.

In order to promote discussions throughout the workshop the attendance is limited and by invitation only.

The workshop will start with lunch at 12:00pm Wednesday the 14th of August and end with lunch 12:00pm -1:30pm Friday the 16th of August. The two evenings during this time are intended for informal discussions and a poster session highlighting research at Sandia.


Send Comments to: Bernadette Watts
Modified on: November 25, 2002