ABINITIO DETERMINATION OF POLARIZABILITIES PER SUBUNIT IN POLYMERIC SYSTEMS USING THE POLARIZATION PROPAGATOR - APPLICATION TO MODEL HYDROGEN CHAINS

A procedure based on the polarization propagator technique is used to determine the longitudinal asymptotic electric polarizabilities per unit cell of infinite periodic systems. They are computed ab initio at the random-phase approximation level of accuracy for infinite model hydrogen chains using the STO-3G minimal basis set, This work also focuses on the effect of the number of interacting cells taken into account in the cell index summations as well as the number of k-points needed to perform the integration in the first Brillouin zone. Long-range effects are shown to influence the desired response properties more strongly than do short-range effects. Our direct method is presented as the only way to get the asymptotic longitudinal polarizabilities per unit celt of the systems presenting the largest polarizabilities, the most interesting polymers.