Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/196072
Type: Artigo de periódico
Title: Globally Convergent Trust-region Methods For Self-consistent Field Electronic Structure Calculations.
Author: Francisco, Juliano B
Martínez, José Mario
Martínez, Leandro
Abstract: As far as more complex systems are being accessible for quantum chemical calculations, the reliability of the algorithms used becomes increasingly important. Trust-region strategies comprise a large family of optimization algorithms that incorporates both robustness and applicability for a great variety of problems. The objective of this work is to provide a basic algorithm and an adequate theoretical framework for the application of globally convergent trust-region methods to electronic structure calculations. Closed shell restricted Hartree-Fock calculations are addressed as finite-dimensional nonlinear programming problems with weighted orthogonality constraints. A Levenberg-Marquardt-like modification of a trust-region algorithm for constrained optimization is developed for solving this problem. It is proved that this algorithm is globally convergent. The subproblems that ensure global convergence are easy-to-compute projections and are dependent only on the structure of the constraints, thus being extendable to other problems. Numerical experiments are presented, which confirm the theoretical predictions. The structure of the algorithm is such that accelerations can be easily associated without affecting the convergence properties.
Rights: aberto
Identifier DOI: 10.1063/1.1814935
Address: http://www.ncbi.nlm.nih.gov/pubmed/15634038
Date Issue: 2004
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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