Hartree-Fock Study of Metals. I. Single-Orthogonalized-Plane-Wave Binding Energy of Aluminum

Publisher Website
Google Scholar
Abstract
The binding energy of aluminum metal is calculated using the exact nonrelativistic Hartree-Fock crystal Hamiltonian. The conduction electrons are taken to be single plane waves orthogonalized to core functions, calculated self-consistently with the exact Hartree-Fock crystal Hamiltonian. Within the single-OPW approximation, the calculation is believed to be accurate to better than 0.002 Ry per ion. We found a maximum binding energy of 3.783 Ry/ion for a lattice constant 1.3% larger than the measured lattice constant. The inclusion of band and correlation energy should bring this into agreement with the experimental value of 4.16 Ry/ion.