Preface: X International Conference on the Applications of Density Functional Theory in Chemistry and Physics 7–12 September 2003, Brussels, Belgium

This special issue of the International Journal of Quantum Chemistry presents the proceedings of the 10th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2003). For the first time, the conference was held in Belgium, namely, at the Vrije Universiteit Brussel (Free University of Brussels, VUB), from 7 to 12 September 2003. The series of International Conferences on the Applications of Density Functional Theory in Chemistry and Physics started in the early 1980s under the impulse of Sandro Bencini, Henri Chermette, Annick Goursot, Jacques Weber … – all of whom were present at DFT 2003 – and represented a relatively small community of scientists who at that time already recognized density functional theory (DFT) as a promising tool for studying the electronic structure of medium-sized and large molecular systems in an efficient way. Whereas physicists were already interested in DFT and its predecessors for a much longer period, the interest of chemists rose strongly in the 1990s, resulting in an almost exponential growth in the number of publications in the field. Professor Walter Kohn, Nobel Laureate for Chemistry in 1998, who kindly agreed to give the opening lecture of this Congress, had already presented the basic theorems governing DFT in the early 1960s. In our opinion and that of others, the DFT boost in chemistry is due to the inestimable influence of the now-classic (cited more than 4000 times) textbook by another giant of DFT, Professor Robert Parr and his coworker at the time, Professor Weitao Yang. We were particularly proud that Professor Robert Parr agreed to be the first speaker to give an introductory perspective and that Professor Weitao Yang accepted the invitation of the Scientific Committee for a lecture. The implementation of the celebrated Kohn–Sham equations in the typical wavefunction Gaussian package, highly popular among chemists and created by the late John Pople, the other 1998 Nobelist for Chemistry, paved the way for the dissemination at large of the DFT message. Combining wavefunction and DFT, the Gaussian package can be considered as complementary to the typical DFT codes of the time, such as ADF, deMon, and others. Nowadays, DFT covers a particularly broad field, varying from ever-continuing investigations on its fundamental aspects and their extensions to its use in the description of chemical reactions and various applications to the properties of atoms, molecules, clusters, biological systems, and, of course, the solid state. The DFT Conference series constitutes a biannual moment of reflection on the current status of DFT and on its prospects for the near future. Traditionally organized in Europe, with speakers and participants from all over the world, the series counts in its recent history exciting and stimulating meetings organized in Madrid (2001), Rome (1999), Vienna (1997), and Paris (1995). The current meeting was organized around ten themes comprising both fundamental and applied aspects of DFT within physics and chemistry. The main topics covered were recent advances in: new exchange-correlation and kinetic energy functionals; treatment of excited states; density matrix DFT; van der Waals interactions; conceptual DFT; dynamics; applications to large systems: zeolites, nanotubes, catalysis, and solids; surface science; biosystems; and confrontation between theory and experiment: experimental electron densities. In the tradition of the congress, parallel sessions were avoided, and so the number of talks (invited and contributed) was relatively limited (in both cases, 22). This arrangement promoted the poster sessions (225 posters accepted) to a highly important part of the congress for which ample time was provided: all posters were exposed continuously during the congress, providing enough time for discussions. This arrangement was made also to fulfill one of the aims of the organizing committee: the exchange of ideas between physicists and chemists, leading to a better mutual understanding of methods and applications, to the benefit of both communities. The location of the congress illustrates the recent interest of Belgian scientists in diverse aspects of DFT, joining forces in a working party on DFT of the National Fund for Scientific Research–Flanders (FWO–Flanders), which served as a platform for this congress. Members from nearly all Flemish universities belong to this group, together with members from the French-speaking community and a number of highly recognized groups from outside Belgium. Founded in 1997, under the impetus of the VUB group, this working party has deliberately played the role of catalyst for the introduction of DFT in Belgian theoretical chemistry and physics research groups, one of the themes being building the bridge between chemistry and physics. This 10th edition was attended by nearly 300 participants. In addition to the opening by Professor R. G. Parr and the first talk by Professor W. Kohn, it was a great honor for the organizers to have the congress closed by a third giant of DFT. Indeed, the conclusions were presented by Professor Norman March, who presented a superb synopsis of the main ideas put forward during the conference and a promising, inspired outlook for DFT. In these proceedings, the contributions by invited lecturers (Van Leeuwen, Ziegler, Senet, Blaha, Wesolowski, Langreth, Perdew, Dobson, Ayers, Coppens, Lecomte, Kohn, Car, Ernzerhof) are followed by contributed lectures and posters. Both categories are roughly partitioned in the main subthemes mentioned above. All contributions were subjected to the usual IJQC refereeing procedure. We are happy to express our gratitude to the International Scientific Committee: E. Baerends (Amsterdam), A. Bencini (Florence), J. Garcia de la Vega (Madrid), A. Goursot (Montpellier), E. Gross (Würzburg), N. Handy (Cambridge), R. Nalewajski (Krakow), D. Salahub (Ottawa), K. Schwarz (Vienna), A. Theophilou (Athens), and J. Weber (Geneva). We also thank the Organizing Committee, comprising members of nearly all Belgian Universities: L. Vanquickenborne (Louvain–KUL), R. Schoonheydt (Louvain–KUL), M. Waroquier (Ghent–RUG), W. Mortier (Machelen–Exxon Mobil), J. Liévin (Brussels–ULB), X. Gonze (Louvain–UCL), J. M. André (Namur–FUNDP), J. Delhalle (Namur–FUNDP), J. L. Brédas (Mons–UMH/Tucson University Arizona); and the Local Organizing Committee and its associates: G. Vandeperre, D. Sorgeloos, G. Boon, P. Mignon, N. Van Yperzeele, S. Loverix, G. Roos, S. Fias, A. Borgoo, G. Van Lier, and J. Olah. Without the scientific and practical help of all these people, the organization of this event would simply have been impossible. The congress was largely sponsored both from academia [The Fund for Scientific Research–Flanders (FWO), the Fonds National de la Recherché Scientifique (FNRS), the Vrije Universiteit Brussel (VUB)] and industry comprising Chemical, Computer and Software industries (Exxon Mobil–European Science and Engineering Program, DSM Corporate Technology, Silicon Graphics–SGI Belgium, SCM (Scientific Computing and Modeling), Center for Molecular Design (Janssen Pharmaceutica), SUN Microsystems, APX Computers, Ttec Computers, Gaussian Inc.). Last but not least, Brussels Capital Region should be thanked for its very substantial financial support. In 2005, the Eleventh Edition will take place in Geneva, in a Franco-Swiss collaboration, Jacques Weber presiding, assisted by Annick Goursot and Claude Daul. We express our most sincere thanks to Erkki Brändas and Yngve Öhrn for providing the opportunity to serve as guest editors and again to Erkki Brändas at the IJQC office in Uppsala and his assistants, B. Durbeej and Mrs. C. Rasmundson, for the excellent collaboration. Brussels, June 2004

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