Elongation Method at Semi-empirical and ab initio Levels for Large Systems

We are developing the elongation method that makes it possible to obtain the electronic states of large aperiodic polymers, treating only a few units at a time, of the total system using molecular orbitals(MOs) localized in a specific region of the system. This treatment has been developed at the semi-empirical, ab initio, and density functional theory (DFT) levels of theory. The accuracy and efficiency of this method are demonstrated by polyglycine model systems.