论文信息 - Evolutionary optimization of sets of basis functions for first-row atoms by using discretization process

Evolutionary optimization of sets of basis functions for first-row atoms by using discretization process

A parameter optimization of sets of basis functions by using two different discretization process (improved generator coordinate Hartree-Fock (IGCHF) and polynomial expansion) is proposed and evaluated for all first-row atoms. A Genetic Algorithm is used to vary and find the exponents values for the sets of basis functions that provide the lowest energies for all first-row atoms. Most of the difficulties to the development of efficient basis functions are related to the large number of exponents parameters to be optimized as well as the nonlinear nature of these functions. Ground state Hartree-Fock calculations for the first-row atoms using the new generated Gaussian basis set are carried out to demonstrate the improvement offered by this optimization technique. An improvement compared to the conventional optimization was verified when the Genetic Algorithm was applied.

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