Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/80380
Type: Artigo de periódico
Title: Reformulation in mathematical programming: An application to quantum chemistry
Author: Liberti, L
Lavor, C
Maculan, N
Nascimento, MAC
Abstract: This paper concerns the application of reformulation techniques in mathematical programming to a specific problem arising in quantum chemistry, namely the solution of Hartree-Fock systems of equations, which describe atomic and molecular electronic wave functions based on the minimization of a functional of the energy. Their traditional solution method does not provide a guarantee of global optimality and its output depends on a provided initial starting point. We formulate this problem as a multi-extremal nonconvex polynomial programming problem, and solve it with a spatial Branch-and-Bound algorithm for global optimization. The lower bounds at each node are provided by reformulating the problem in such a way that its convex relaxation is tight. The validity of the proposed approach was established by successfully computing the ground-state of the helium and beryllium atoms. (C) 2007 Elsevier B.V. All rights reserved.
Subject: Hartree-Fock
Global optimization
Branch-and-Bound
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.dam.2007.08.044
Date Issue: 2009
Appears in Collections:Unicamp - Artigos e Outros Documentos

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