Cálculo da energia de correlação de pequenos clusters de lítio via teoria da informação
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2015-07-24
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Universidade Federal de Goiás
Resumo
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.
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MELLO, V. G. P. Cálculo da energia de correlação de pequenos clusters de lítio via teoria da informação. 2015. 48 f. Dissertação (Mestrado em Física) - Universidade Federal de Goiás, Goiânia, 2015.