Self-Consistent Numerical-Basis-Set LCAO Method Based on the Norm-Conserving Pseudopotential

Abstract

A new procedure is presented for the self-consistent calculation of the electronic structure of a large-sized cluster with a low-symmetry. This is based on the numerical-basis-set LCAO method and the norm-conserving pseudopotential, and contains no adjustable parameters. Owing to such contrivances, we can calculate the electronic structure of the large-sized cluster with a small number of basis functions per atom. The electronic structure of monoclinic selenium is calculated by using this method, and we obtain a good agreement between calculated and observed properties such as cohesive energy and equilibrium bond length, without a huge computational time.