ALGORITHMS OF INTERACTION BETWEEN SOLID CLUSTER ELECTRONIC STATES AND A CRYSTAL-LATTICE

The simple and effective formula for the calculation of the crystal potential, created by the lattice of the monopole point charges at an arbitrary point is presented. The approximate technique for the evaluation of the interaction between the cluster electronic states and a crystal lattice for an arbitrary atomic basis is proposed. The algorithm allowing to perform an exact calculation of such an interaction for Gaussian atomic bases is derived. Both techniques use the above mentioned formula for the potential. Some estimates of the corresponding computer calculations are given. © 1990.