Potentials of an alternative scheme for ab initio polymer band structure calculations. Illustration on the chain of hydrogen atoms | Zendy

Fripiat J. G. | Zendy; Delhalle J. | Zendy; André J. M. | Zendy; Calais J. L. | Zendy

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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.

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