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Potentials of an alternative scheme for ab initio polymer band structure calculations. Illustration on the chain of hydrogen atoms
Author(s) -
Fripiat J. G.,
Delhalle J.,
André J. M.,
Calais J. L.
Publication year - 1989
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/qua.560360317
Subject(s) - linear combination of atomic orbitals , ab initio , lattice (music) , basis set , electronic band structure , chemistry , chain (unit) , fourier transform , computational chemistry , molecular physics , physics , density functional theory , quantum mechanics , acoustics
An alternative scheme for ab initio polymer band structure calculations based on a Filon‐type quadrature is proposed. This scheme avoids the explicit calculation and the storage of the “troublesome” Fourier transforms of the LCAO density matrix elements and is a first step towards a better control of the convergence of the different lattice sums appearing in the configuration space LCAO‐SCF‐CO method. The potential of the proposed technique is illustrated by a minimal basis set calculations on an infinite chain of H atoms.