Phys. Rev. B 24, 4177–4183 (1981)Exact-exchange Hartree-Fock calculations for periodic systems. V. Ground-state properties of siliconReceived 23 October 1980; revised 6 April 1981; published in the issue dated 15 October 1981 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: 1s, 2s, 2p, 3s, 3p functions; d orbitals are excluded). Results for total, binding, and correlation energy, band structure, charge distribution, and x-ray factors are given. © 1981 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.24.4177
DOI:
10.1103/PhysRevB.24.4177
PACS:
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