Abstract
A new scheme for calculating the electronic structure of a defect in a solid by the method of linear combinations of atomic orbitals (LCAO) is presented. Instead of evaluating the multi-center integrals individually, the energy matrix elements are calculated en bloc by expanding the crystal potential and the LCAO wave functions in lattice harmonics around the defect centre. A novel procedure is described in which the atom-centered s-, p- etc. character of original atomic orbitals is partly lost, which enhance the variational freedom considerably. As an example, results of a preliminary work on F-centre in LiF are reported using a Gaussian atomic orbital basis.
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