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Asymptotic behaviour of a dynamical system governed by non-monotone potential and non-potential operators
Published in Optimization, 2022
B. Djafari Rouhani, H. Khatibzadeh, M. Rahimi Piranfar, J. Rooin
In the following, we illustrate Theorem 4.1 by a concrete example from quantum chemistry. The minimum-energy configuration of a small cluster of atoms, molecules, or ions is known as the molecular conformation problem. It is a central problem in the study of cluster statics, or the topography of a potential energy function in an internal configuration space. From the viewpoint of mathematical optimization, it is a difficult global optimization problem which does not yield easily either to discrete or continuous optimization methods. See [16] and the references therein. In the following example, we consider the simple case of a molecule with two atoms. The interested reader may consult [17,18] for more details.