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Article Dans Une Revue EPL - Europhysics Letters Année : 2007

Solving Hartree-Fock systems with global optimization metohds

Résumé

The Hartree-Fock equations describe atomic and molecular eletronic wave functions, based on the minimization of a functional of the energy. This can be formulated as a constrained global optimization problem involving nonconvex polynomials exhibiting many local minima. The traditional method of solving the Hartree-Fock problem does not provide a guarantee of global optimality and is very sensitive to the initial starting point. In this paper we show how to use a deterministic global optimization method to solve Hartree-Fock systems. The validity of the proposed approach was established by successfully computing the ground-state of the He and Be atoms.
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hal-00152406 , version 1 (04-10-2022)

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Carlile Lavor, Leo Liberti, Nelson Maculan, Marco Antonio Chaer Nascimento. Solving Hartree-Fock systems with global optimization metohds. EPL - Europhysics Letters, 2007, 77 (5), 50006p1-50006p5. ⟨10.1209/0295-5075/77/50006⟩. ⟨hal-00152406⟩
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