Scientific Report

Local Correlation Methods: From Molecules to Crystals (LCC2007)

Scientific coordinators: Uwe Birkenheuer, Martin Schütz, Cesare Pisani, Beate Paulus

The aim of the workshop was to bring together physicists, chemists and mathematicians who work on the development of local correlation methods especially with the focus of large extended systems and crystals.
LCC2007 took place in Dresden from the September 12 to September 15, 2007. There were in total 61 participants, 9 from oversea, 16 from Europe and 36 from Germany. The program included 12 invited talks (40 min), 13 contributed talks (25 min, mostly by younger scientists), and 21 posters, which were discussed intensively in two poster sessions.

Rodney J. Bartlett (QTP, Florida) explained his approach of the linear scaled coupled cluster theory, Gustavo Scuseria (Rice University, Houston) bridged the gap between Density Functional Theory and the Hartree-Fock approach with screened hybrid functionals for solid state calculations. Kazuo Kitaura (Kyoto) presented for the first time his results with the fragmented MO-based correlation method for biomolecules. Martin Head-Gordon (UC Berkeley) discussed the problems and possible solutions of local correlation methods. Jeppe Olsen (Aarhus) reported about their attempts to develop a domain free local correlation method and on how to overcome the inherent numerical problems in solving the required eqquation systems. Hermann Stoll (Stuttgart) presented recent advances about combinining Density Functional Theory and wavefunction based ab initio methods based on a split Coulomb operator ansatz. Lorenzo Maschio (Torino) and Denis Usvyat (Regensburg) presented recent progress in the development of the CRYSCOR program, which provides a correlation treatment of crystals and other periodic systems at the level of second order M{\o}ller Plesset perturbation theory. Extensions of the existing local correlations treatments for metals and for adsorption energies on surfaces were discussed. Half a day was reserved for the ab initio treatment of transition metal compounds. An evening lecture was presented by Peter Fulde who combined in his talk "The correlation hole of an electron" the viewpoint of a theoretical physicist with the one of a quantum chemists.

Lively discussions after the talks and the individual exchange between the participants of the workshops had an significant impact in the success of the workshop. It was shown, that more and more groups in theoretical physics and chemistry are interested in the local correlation methods (15 students, mostly from Germany, who wanted to learn about the newly developed methods). Successful work is underway in different groups, where most of them had at least one member of the group attending the workshop, to provide powerful state-of-the-art tools of a rigorous ab initio description of electron correlations in extended systems.