Using an interval branch-and-bound algorithm in the Hartree-Fock method

摘要

The Hartree-Fock (HF) method is widely used to obtain atomic and molecular electronic wave functions, based on the minimization of a functional of the energy. We propose to use a deterministic global optimization algorithm, based on a branch-and-bound method, that applies techniques of interval arithmetic. This algorithm is applied directly to the minimization of the energy expression derived from the HF method. The proposed approach was successfully applied to the ground state of He and Be atoms. (c) 2005 Wiley Periodicals, Inc.