Performance of the Elongation Method for Large Systems

摘要

The elongation method has been developed for efficiently determining the electronic structure of large systems, such as biopolymers. The electronic states of large periodic/aperiodic polymers can be obtained by the elongation method, treating only a few units at a time of the total system using localized molecular orbital technique. The performance of the elongation method including the accuracy and efficiency is presented in this paper for polyglycine model system. It is demonstrated that the elongation method is so efficient compared to the conventional method with high accuracy in the total energy.