Convergence criteria for the Hartree iterative solution of the general self-consistent field equations |
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Authors: | D. J. Rowe G. Rosensteel |
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Affiliation: | (1) Department of Physics, University of Toronto, M5S 1A7 Toronto, Ontario |
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Abstract: | ![]() The traditional Hartree method of solving the Hartree-Fock equations, by repeated diagonalization and recalculation of the single-particle Hamiltonian, is expressed in terms of repeated unitary transformations and shown to be applicable to the general SCF (self-consistent field) equations. The necessary and sufficient conditions for convergence to a unique local SCF solution are derived and it is shown that only a small class of solutions are obtainable by this method. |
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