Computational Aspects of Polymer Band Structure Calculations by the Fourier Space Restricted Hartree-Fock Method

J. G. Fripiat, I. Flamant, Frank E. Harris, and J. Delhalle

Facultes Universitaires Notre-Dame de la Paix, Namur (Belgium)
Department of Physics, University of Utah
Quantum Theory Project, University of Florida

Int. J. Quantum Chem. 80, 856-862 (2000).

This work discusses some computational aspects of an approach using the Fourier representation of the restricted Hatree-Fock (RHF) equations for the calculation of the electronic structure of stereoregular polymers. Applying Fourier space and Ewald-type methods, all lattice sums appearing in the formulation have been brought to form exhibiting accelerated convergence. Inplementing in the program a suitable numerical integration over the Brillouin zone and permutation symmetry with repsect to the atomic orbital indices significantly reduces the computational effort.