The solution of the nonlinear static Hartree-Fock eigenvalue equations by means of the Lanczos algorithm

Abstract

In order to avoid large diagonalizations seemingly implied in the solution of the Hartree-Fock equations, an algorithm based on the Lanczos method has been developed to sequentially determine the single-particle eigenstates. This algorithm is computationally more cost effective than the traditional diagonalization technique, since it approximates only the occupied single-particle orbitals and requires only small matrix diagonalizations. The present algorithm is compared with the imaginary time step method for a numerical calculation of the ground state of24Mg and is found to be more rapidly convergent with considerable saving in the computational work required.