Convergence of SCF sequences for the Hartree-Fock equation

Sohei Ashida

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arXiv · 2205.10300

Convergence of SCF sequences for the Hartree-Fock equation

Sohei Ashida

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Abstract

The Hartree-Fock equation is a fundamental equation in many-electron problems. It is of practical importance in quantum chemistry to find solutions to the Hartree-Fock equation. The self-consistent field (SCF) method is a standard numerical calculation method to solve the Hartree-Fock equation. In this paper we prove that the sequence of the functions obtained in the SCF procedure is composed of a sequence of pairs of functions that converges after multiplication by appropriate unitary matrices, which strongly ensures the validity of the SCF method. A sufficient condition for the limit to be a solution to the Hartree-Fock equation after multiplication by a unitary matrix is given, and the convergence of the corresponding density operators is also proved. The method is based mainly on the proof of approach of the sequence to a critical set of a functional, compactness of the critical set, and the proof of the \L ojasiewicz inequality for another functional near critical points.

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BibTeX RIS

Sohei Ashida. 2022-05-20. Convergence of SCF sequences for the Hartree-Fock equation. https://arxiv.org/abs/2205.10300

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