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 HartreeFock 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 LCAOSCF algorithm [3], which computes band structure of regular or helical polymers, taking into account the onedimensional translational symmetry. A smoothing procedure for numerical differentiation of the orbital coefficients is used in order to calculate selfconsistently the charge flow contribution to the polarization.
Original language  English 

Title of host publication  AIP Conference Proceedings 
Pages  627630 
Number of pages  4 
Volume  1504 
DOIs  
Publication status  Published  1 Jan 2012 
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Equipment

High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform