Self-consistent calculation of Compton profiles, X-ray structure factors, and band structure for silicon

A self-consistent calculation of the band structure of silicon has been performed using the method of linear combination of atomic orbitals with a wavevector dependent optimised orbital basis set. Nineteen points in 1 / 48 th of the Brillouin zone were used to determine the charge density in each of the nine iterations needed to reach self-consistency. The resultant self-consistent band states are then used to predict such ground state properties as Compton profiles and X-ray structure factors.