Solution of the Hartree-Fock equations for electrons in a crystal (Q1571177)

The author suggests a way to derive the Hartree-Fock equations for electrons in a crystal cell. In the Gaussian basis he calculates the matrix elements of the Fock operator and uses these elements to solve the algebraic eigenvalue problem by known methods. The convergence of the lattice series for the matrix elements is improved. The procedure suggested is tested for metallic lithium. The calculated electron spectrum, density of states, optical conductivity, K-edge of the emission spectrum of X-rays, and some other properties are in adreement with the experiment.