Résumé
For extended systems exposed to an external, electrostatic field, the presence of the field leads to an extra term (E. P ) to the Hamiltonian, where E is the field vector and P is the polarization of the system of interest. In order to find out how a polymer chain responds to an external electric perturbation, a field with a charge and a current term for the polarization is added to an ab initio Hartree-Fock Hamiltonian. The polarization expression is taken from an efficient vector potential approach (VPA) [1] for calculating electronic and nuclear responses of infinite periodic systems to finite electric fields and is implemented in the ab initio LCAO-SCF algorithm [3], which computes band structure of regular or helical polymers, taking into account the one-dimensional translational symmetry. A smoothing procedure for numerical differentiation of the orbital coefficients is used in order to calculate self-consistently the charge flow contribution to the polarization.
langue originale | Anglais |
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titre | AIP Conference Proceedings |
Pages | 627-630 |
Nombre de pages | 4 |
Volume | 1504 |
Les DOIs | |
Etat de la publication | Publié - 1 janv. 2012 |
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