Abstract
An all-electron ab initio calculation of the ground-state properties of silicon is presented. The method is the linear-combination-of-atomic-orbitals self-consistent-field Hartree-Fock scheme previously applied to first-row systems. Computational problems associated with the presence of large cores are discussed. The calculations have been performed using a minimal basis set (nine atomic orbitals per atom: , , , , functions; orbitals are excluded). Results for total, binding, and correlation energy, band structure, charge distribution, and x-ray factors are given.
- Received 23 October 1980
DOI:https://doi.org/10.1103/PhysRevB.24.4177
©1981 American Physical Society