Implementation of a vector potential method in an ab initio Hartree-Fock code

V. Tevekeliyska, M. Springborg, B. Champagne, B. Kirtman

    Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

    Abstract

    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.
    Original languageEnglish
    Title of host publicationAIP Conference Proceedings
    Pages627-630
    Number of pages4
    Volume1504
    DOIs
    Publication statusPublished - 1 Jan 2012

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