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Communication Dans Un Congrès Année : 2007

Coupled perturbed Hartree-Fock calculation of the static polarizability for periodic systems: Implementation in the CRYSTAL code

M. Ferrero
  • Fonction : Auteur
R. Orlando
  • Fonction : Auteur
R. Dovesi
  • Fonction : Auteur

Résumé

The Coupled Perturbed Hartree-Fock (CPHF) scheme has been implemented in CRYSTAL06, periodic ab initio computer code that uses a gaussian type basis set, in order to obtain the polarizability of crystalline systems (3D), slabs (2D), polymers (1D) and, as a limiting case, molecules (0D). The formulation is presented, together with applications referring to diamond, silicon and SiC. It turns out that, for a given hamiltonian and basis set, high numerical accuracy can be achieved at relatively low cost compared to the Finite Field perturbation method (FF), that uses a saw-tooth electric potential. Correctness of the CPHF results was tested with reference to FF calculations with CRYSTAL. © 2007 American Institute of Physics.
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Dates et versions

hal-01610588 , version 1 (04-10-2017)

Identifiants

Citer

M. Ferrero, Michel Rérat, R. Orlando, R. Dovesi. Coupled perturbed Hartree-Fock calculation of the static polarizability for periodic systems: Implementation in the CRYSTAL code. AIP Conference Proceedings, 2007, Corfu, Unknown Region. pp.1199-1203, ⟨10.1063/1.2835961⟩. ⟨hal-01610588⟩
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