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Computational aspects of polymer band structure calculations by the Fourier space restricted Hartree–Fock method
Author(s) -
Fripiat Joseph G.,
Flamant Isabelle,
Harris Frank E.,
Delhalle Joseph
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2000)80:4/5<856::aid-qua35>3.0.co;2-9
Subject(s) - brillouin zone , fourier transform , hartree–fock method , electronic structure , lattice (music) , fock space , space (punctuation) , quantum mechanics , computational chemistry , physics , statistical physics , chemistry , computer science , acoustics , operating system
This work discusses some computational aspects of an approach using the Fourier representation of the restricted Hartree–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 forms exhibiting accelerated convergence. Implementing in the program a suitable numerical integration over the Brillouin zone and permutation symmetry with respect to the atomic orbital indices significantly reduces the computational effort. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 856–862, 2000