Self-consistent calculation of Compton profiles, x-ray structure factors, and band structure for diamond

A self-consistent calculation of the band structure of diamond has been performed using the method of linear combination of atomic orbitals with a wave-vector-dependent optimized orbital basis set. Nineteen points in (1/48)th of the Brillouin zone were used to determine the charge density in each of the 11 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.