Density Functional Theory (DFT) has been well established for a long time, and within the framework of the Local Density Approximation (LDA) it has been successfully applied to atoms, molecules, solide (2D as well as 3D), surfaces, polymers, etc. Up till now deficiencies within this approximation can be reduced by the use of Gradient Corrected functionals (GGA) which seem to have a sizeable effect on molecules, less in solide, while in polymers it still remains to be investigated. Other means of improvement of the LDA are the Optimized Effective Potential (OEP), Many Body Perturbation methode (MBPT), density functionals for excited states, nonlocal density functionals based on pair-correlation functionals and Wigner-functions have recently been developed, but have only been applied to relatively simple systems. Despite the need for further improvements LDA is still an outstanding tool to investigate the properties of complex systems and the mechanism of physical phenomena.
The different teams involved in the present project have complementary background (chemistry, physics) and are working on complementary systems (atoms, molecules, polymers, semiconductors, biopolymers) using the DFT teelmique.The present proposal aims to extend the existing collaboration and the complementarity in knowledge will be important to realize the present study.