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Type: Artigo de periódico
Title: Solving Hartree-Fock systems with global optimization methods
Author: Lavor, C
Liberti, L
Maculan, N
Nascimento, MAC
Abstract: 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. Copyright (c) EPLA, 2007.
Country: França
Editor: Epl Association, European Physical Society
Citation: Epl. Epl Association, European Physical Society, v. 77, n. 5, 2007.
Rights: aberto
Identifier DOI: 10.1209/0295-5075/77/50006
Date Issue: 2007
Appears in Collections:Unicamp - Artigos e Outros Documentos

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