Potentials of an alternative scheme for ab initio polymer band structure calculations. Illustration on the chain of hydrogen atoms |
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Authors: | J G Fripiat J Delhalle J M Andr J L Calais |
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Institution: | J. G. Fripiat,J. Delhalle,J. M. André,J. L. Calais |
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Abstract: | 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. |
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