This Symposium will be organized by Ghent University and the Free University of Brussels under the auspices and with the financial support of the Research Foundation-Flanders (FWO-Vlaanderen).
In 1996 a Scientific Research Network on "Quantum Chemistry: Fundamental and Applied Aspects of Density Functional Theory" was established within the FWO, now representing all Flemish Quantum Chemistry Groups, complemented with some famous groups from abroad.
In 2006, this research community was granted support for a third 5-year term. This working group has served as a local platform for the organization of the DFT 2003 Congress in Brussels, which attracted a series of outstanding speakers and more than 300 scientists from all over the world. Present members for the Flemish Community are C. Van Alsenoy / D. Lamoen (University of Antwerp), M. Waroquier / V. Van Speybroeck / D. Van Neck / P. Bultinck (Ghent University), M.T. Nguyen / R. Schoonheydt (KULeuven), M. Deleuze (Hasselt University), P. Geerlings / F. De Proft (Free University of Brussels).
For this purpose 23 internationally renowned speakers have been invited to deliver plenary (45 minutes +discussion) and invited talks (25 minutes +discussion) on various approaches. The following speakers have confirmed their acceptance to speak at this event:
Plenary
J. P. Perdew (Tulane University, USA)
E. J. Baerends (Vrije Universiteit Amsterdam, The Netherlands)
D. A. Mazziotti (University of Chicago, USA)
G. K. L. Chan (Cornell University, USA)
A. Savin (Université Pierre et Marie Curie, France)
S. Grimme (Universität Münster, Germany)
D. J. Tozer (Durham University, UK)
J. Hutter (University of Zurich, Switzerland)
P. W. Ayers (Mc Master University, Canada)
T. Ziegler (University of Calgary, Canada)
W. Yang (Duke University, USA)
F. Neese (Universität Bonn, Germany)
W. Kutzelnigg (Ruhr-Universität Bochum, Germany)
D. G. Truhlar (University of Minnesota, USA)
L. Radom (University of Sydney, Australia)
Invited
K. Pernal (Technical University of Lodz, Poland)
B. Champagne (FUNDP, Namur)
A. M. Teale (University of Oslo, Norway)
M. Piris (University of the Basque Country, Spain)
J. Vandevondele (University of Zurich, Switzerland)
E. Johnson (University of California, Merced, USA)
P. Gori-Giorgi (Vrije Universiteit Amsterdam, The Netherlands)
A. Michalak (Jagiellonian University, Poland)
Also, a total of 7 contributed talks will be selected by the scientific advisory board for oral presentation.
Due to space restrictions, the number of participants is limited to 120, so early registration is advisable.
Conference website
www.dftm2012.be
Scope
This conference will provide an overview of the challenges remaining in the field of both density functional and density matrix theories.
Density Functional Theory (DFT) has constituted a very important breakthrough in quantum mechanics, proposing the electron density function and not the much more complicated many-electron wave function as basic carrier of information. The theorems by Hohenberg and Kohn and the Kohn-Sham ansatz brought DFT from an essentially solid state physics tool to the chemist’s desktop. In addition, there is also a growing interest in using density matrices as basic descriptors of quantum chemical systems. In Density Matrix Functional Theory (DMFT), a functional is used to relate the one particle or first order density matrix to the energy and the search of this functional is a central topic in this research area. On the other hand, the second order density matrix can also be directly variationally optimized (so-called v2DM theory). Indeed, the energy of the system as a functional of this matrix is exactly known but now the need emerges to implement non-trivial N-representability constraints in computationally rather demanding algorithms such that behind the v2DM there lies a proper wave function.
Both DFT and DMFT still face a number of challenges; for DFT, this involves, among others, the design of functionals able to accurately describe dispersion, the accurate computation of reaction energies and activation barriers of chemical reactions, the extension to include molecular dynamics and the treatment of excited states. In the case of v2DM, the main challenges lie in identifying N-representability conditions that are important for describing chemical systems, but are still computationally attractive. In DMFT, the search for functionals of ever increasing accuracy is a central topic.
This conference aims at providing a recent summary of these challenges and their possible solutions as presented by international leading authorities in the field. The relatively small size of the conference is ideal for stimulating scientific discussions on these topics and for the setup of new collaborations.
