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

Abstract : 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. © 2012 American Institute of Physics.
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Journal of Chemical Physics, 2012, 137 (20), 〈10.1063/1.4767438〉
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Contributeur : Sylvie Blanc <>
Soumis le : mercredi 4 octobre 2017 - 19:06:45
Dernière modification le : jeudi 11 janvier 2018 - 06:28:13

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L. Maschio, B. Kirtman, R. Orlando, Michel Rérat. Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method. Journal of Chemical Physics, 2012, 137 (20), 〈10.1063/1.4767438〉. 〈hal-01610575〉

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