Multidomain decomposition approach to large-scale electronic structure calculations

An electronic structure calculation is presented which is based on a multidomain decomposition of the coordinate space. Using the Green's operator the electron density is calculated without calculating the Kohn-Sham single-particle states, thus avoiding matrix diagonalizations. The method is simple to implement and easy to parallelize. The approach is tested on nanosystems containing over 10 000 atoms using a single processor.