论文信息 - Convergence properties of Hartree-Fock SCF molecular calculations

Convergence properties of Hartree-Fock SCF molecular calculations

Hartree-Fock equations are viewed as nonlinear algebraic equations that can be solved iteratively. Provided we assume the existence of a solution, valuable properties of convergence may be assessed. The close connection between convergence of the SCF procedure and stability properties of the solution is shown from a nonapproximate standpoint. The convergence features of level-shifting convergence-forcing techniques are analyzed. The connection between this nonlinear algebraic approach and the related gap equation is displayed and the example of the restricted Hartree-Fock hydrogen molecule is discussed.

Mario A. Natiello | Gustavo E. Scuseria | G. Scuseria | M. Natiello

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