F. Bernardini et V. Fiorentini, Electronic dielectric constants of insulators calculated by the polarization method, PHYS REV B, 58(23), 1998, pp. 15292-15295
We discuss a nonperturbative, technically straightforward, easy-to-use, and
computationally affordable method, based on polarization theory, for the c
alculation of the electronic dielectric constant of insulating solids at th
e first-principles level. We apply the method to GaAs, AlAs, InN, SiC, ZnO,
GaN, AlN, BeO, LiF, PbTiO3, and CaTiO3. The predicted epsilon(infinity)'s
agree well with those given by density-functional perturbation theory (the
reference theoretical treatment), and they are generally within less than 1
0% of experiment. [S0163-1829(98)09739-6].