  For large scale electronic structure calculation, the Krylov subspace method
is introduced to calculate the one-body density matrix instead of the
eigenstates of given Hamiltonian. This method provides an efficient way to
extract the essential character of the Hamiltonian within a limited number of
basis set. Its validation is confirmed by the convergence property of the
density matrix within the subspace. The following quantities are calculated;
energy, force, density of states, and energy spectrum. Molecular dynamics
simulation of Si(001) surface reconstruction is examined as an example, and the
results reproduce the mechanism of asymmetric surface dimer.

Materials Science