October 1, 2010 marks the official beginning of the QUAntum-mechanical SImulations for the NANOscale (QUASINANO) project. This project is funded by the Research Executive Agency (REA) of the European Community REA-FP7-PEOPLE-2009-IAPP (Industry-Academia Partnerships and Pathways) program. The work will be a collaboration between researchers at Jacobs University in Bremen, Germany and Scientific Computing & Modelling in Amsterdam. Professor Thomas Heine and his group will be leading the development in Bremen, while various people in the SCM staff, including most notably Dr. Stefano Borini will lead the work being done here at SCM.
Above: two views of a Cu3(BTC)2(H2O)3 Metal-Organic Framework (MOF) system. With approximate DFT methods, systems of this size can be routinely modeled.
The ambitious goal is to develop an approximate DFT (A-DFT) method which is applicable throughout large parts of the periodic table, including transition metals and is capable of dealing with systems of approximately 100,000 atoms. For highly accurate simulations and spectroscopy, a related hybrid method between DFT and A-DFT (AxDFT) is envisaged. Once this method will be incorporated into future ADF releases, it is expected that the methods can be applied to challenging applications in the fields of nanoelectromechanics, supramolecular / inorganic chemistry and nanoporous materials.