title: Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results.
abstract: The computational scheme for the evaluation of the second-order electric susceptibility tensor in periodic systems, recently implemented in the CRYSTAL code within the coupled perturbed Hartree-Fock (HF) scheme, has been extended to local-density, gradient-corrected, and hybrid density functionals (coupled-perturbed Kohn-Sham) and applied to a set of cubic and hexagonal semiconductors. The method is based on the use of local basis sets and analytical calculation of derivatives. The high-frequency dielectric tensor (epsilon(infinity)) and second-harmonic generation susceptibility (d) have been calculated with hybrid functionals (PBE0 and B3LYP) and the HF approximation. Results are compared with the values of epsilon(infinity) and d obtained from previous plane-wave local density approximation or generalized gradient approximation calculations and from experiment. The agreement is in general good, although comparison with experiment is affected by a certain degree of uncertainty implicit in the experimental techniques.
authors.affiliation: Dipartimento di Scienze e Tecnologie Avanzate, Università del Piemonte Orientale, Viale T. Michel 11, Alessandria 15121, Italy.
authors.forename: Roberto
authors.initials: R
authors.lastname: Orlando
authors.forename: Valentina
authors.initials: V
authors.lastname: Lacivita
authors.forename: Radovan
authors.initials: R
authors.lastname: Bast
authors.forename: Kenneth
authors.initials: K
authors.lastname: Ruud