Abstract
Tight-binding method (TB) lies between the very accurate but expensive ab-initio calculations and the fast but limited empirical methods for description of atomic-level materials behaviors. As the size of system involved becomes larger, the more inevitable scaling a solved hamiltonian matrix down is. The number of operations required to diagonalize a hamiltonian matrix is proportional to the cube of the system size. Therefore, several algorithms of O (N) scaling have been developed. In the present paper, we demonstrate the improvement of tight-binding molecular dynamics calculation by the density matrix algorithm, compared with standard diagonalization method.
