Abstract
The outline of molecular orbital theories is given especially by focuring on the treatments of two electron integrals, which is the most time consuming step is the theory. To take the advantage of modern high performance computers, new computational algorithms are needed as well as the mathematical framework to reduce the number of numerical operations for evaluating the two electron integrals. In this article, the performance on these modern conputers is discussed. As the application of the molecular orbital calculations, the reason for the dielectric breakdown of the SiO_2 this films is investigated, since this phenomenon became critical as the semi conductor sige is getting smaller. From the calculations, the oxygen defects in the film are found to work as a sort cf catalyst to the dielectric breakdown.
