Monday, November 26 2018

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A new efficient method, based on first-principles calculations, has been developed that is capable of yielding accurate excitation energies for atomic clusters of large sizes. In this method, called a second-principles approach, a semi-empirical Hamiltonian is parameterized based on ab initio data for diatomics. This parameterized Hamiltonian is then used in the study of large clusters. We demonstrated the method for silicon clusters by parameterizing a semi-empirical Hamiltonian which uses the intermediate neglect of differential overlap (INDO) approximation.