Minimização do potencial de Lennard-Jones via otimização global

• Autor(a) principal: Costa, Jardel da Silva
• Data de Publicação: 2010
• Tipo de documento: Dissertação
• Idioma: por
• Título da fonte: Biblioteca Digital de Teses e Dissertações da UERJ
• Texto Completo: http://www.bdtd.uerj.br/handle/1/13846
• topic: Mathematical optimization; Stochastic processes; Algorithms - Simulation methods; Lennard Jones potential; Otimização matemática; Processo estocástico; Algoritmos Métodos de simulação; Lennard Jones, Potencial de; CNPQ::CIENCIAS EXATAS E DA TERRA::MATEMATICA::MATEMATICA APLICADA

Because of its importance, the so-called Lennard-Jones problem has attracted researchers from various fields of pure and applied science. This problem boils down to find the coordinates of a system with three-dimensional Euclidean space, which correspond to minimum potential energy. This problem plays a fundamental role in determining the stability of molecules in highly branched arrangement, such as proteins. The main difficulty in solving the problem of Lennard-Jones from the fact that the objective function is non-convex and highly nonlinear with several variables, thus presenting a large number of local minima. Here, we used some methods of stochastic global optimization, where we seek to compare the results of the numerical algorithm, in order to see which are better suited to the minimization of the potential. In this study, we addressed only micro groups having 3-10 atoms. The results were also compared with the currently best known results in literature. The optimization algorithms were all implemented in C + +.