Cálculo da energia de correlação de pequenos clusters de lítio via teoria da informação

• Autor(a) principal: Mello, Victor Giovanni Pina de
• Data de Publicação: 2015
• Tipo de documento: Dissertação
• Idioma: por
• Título da fonte: Repositório Institucional da UFG
• Texto Completo: http://repositorio.bc.ufg.br/tede/handle/tede/4940
• topic: Monte Carlo quântico; Cluster; Lítio; Quantum Monte Carlo; Lithium; Cluster; CIENCIAS EXATAS E DA TERRA::FISICA

In this dissertation, we use the information theory to obtain the correlation energy of small lithium clusters. Unlike conventional methods for calculation of the correlation energy, the method used here requires only a single calculation in a Hartree-Fock level. With this calculation we obtain a total information energy of the clusters, through the addition of information energy of each atom of the cluster. The correlation energy is a bilinear function of the information energy and number of electrons in the cluster. In order to obtain a general equation for the correlation energy, we use the correlation energy expression that has been obtained through the information theory to t the exact energy of the system using a Monte Carlo quantum simulation of clusters ranging from 1 to 8 lithium atoms. The e ciency of the general equation for the correlation energy has been veri ed through the calculation of the binding energy for clusters of up to 9 and 10 atoms which have not been used in the obtained t. The obtained values for the binding energies are in good agreement with the experimental measurements using photoelectron spectroscopy.