Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method

作者：Maschio Lorenzo^*; Kirtman Bernard; Orlando Roberto; Rerat Michel

来源：Journal of Chemical Physics, 2012, 137(20): 204113.

DOI：10.1063/1.4767438

A fully analytical method for calculating Born charges and, hence, infrared intensities of periodic systems, is formulated and implemented in the CRYSTAL program, which uses a local Gaussian type basis set. Our efficient formalism combines integral gradients with first-order coupled perturbed Hartree-Fock/Kohn Sham electronic response to an electric field. It avoids numerical differentiation with respect to wave vectors, as in some Berry phase approaches, and with respect to atomic coordinates. No perturbation equations for the atomic displacements need to be solved. Several tests are carried out to verify numerical stability, consistency in one, two, and three dimensions, and applicability to large unit cells. Future extensions to piezoelectricity and Raman intensities are noted.

• 出版日期2012-11-28