A new proposal for the discretization of the Griffin—Wheeler—Hartree—Fock equations

Abstract

A polynomial expansion is proposed as a new way to discretize the Griffin-Wheeler-Hartree-Fock equations of the Generator Coordinate Hartree-Fock method. The implementation of the polynomial expansion in the Generator Coordinate Hartree-Fock method discretizes the Griffin-Wheeler-Hartree-Fock equations through a numerical mesh which is not equally spaced. This procedure makes the optimization of Gaussian exponents in the Generator Coordinate Hartree-Fock method more flexible and more efficient. The results obtained with the polynomial expansion for atomic Hartree-Fock energies show this technique is very powerful when employed in the design of compact and high accurate Gaussian basis sets used in ab initio non-relativistic (Hartree-Fock) and relativistic (Dirac-Fock) calculations.