Calculation of the total energy of charged point defects using the Greens function technique I: The eigenvalue formulation.

We present a method for calculating the energy of an isolated, deep level point defect in an otherwise perfect infinite crystal. To simplify the evaluation, we make the usual replacement of one-particle energy terms by a sum over occupied eigenvalues plus corrections for overcounting. The connection to the alternative formulation of the total energy within local density theory, where the one-particle energy terms are used directly, is made in the following paper.