# Ab initio techniques for ground state calculations on polymers

## Abstract

The most wide-spread ab initio technique for polymers, the LCAO Hartree-Fock-Roothaan-type crystal orbital method is reviewed with emphasis on its convergence properties (mainly on basis sets and lattice sums). Questions of numerical realization including a symmetry problem are mentioned. Possibilities for obtaining physical parameters other than total energy are discussed. Problems associated with evaluation of localized one-particle orbitals (Wannier functions) are presented including their possible use as basis functions in electronic correlation calculations. Some examples of Hartree-Fock instabilities for polymers with partly filled energy band are given. The paper is supplemented by a bibliography of applications of *ab initio* techniques for ground state calculations on polymers and one-dimensional models of solids.

## Keywords

Density Matrix Element Wannier Function Metallic Solution Bond Length Alternation Break Symmetry## Preview

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## References

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## Hydrogen atomic and H_{2} motecular chain

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## Lithium atomic chain

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## Carbon atomic chain (carbyne or polyne)

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## Polyacetylene or polyene (CH)_{x}

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## Polyethylene (CH)_{2}

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_{2}H_{4}units), Obs. (populations, effective masses), BS, basis min., results of this calculation were used by J. Delhalle, S. Delhalle and J.M. André Chem. Phys. Lett., 34, 430 (1975) for the calculation of XPS cross sectionGoogle Scholar - [58]E. Clementi, J. Chem. Phys., 54, 2492 (1971) HF, ψ, BS, basis min., effect of external point charges on charge transfer and energy bands as function of external charges studiedGoogle Scholar
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_{2}H_{4}units), BS, basis min., effect of neighbouring chains by a point charge model discussedGoogle Scholar - [60]J.L. Brédas, J.M. André and J. Delhalle, to be published in Bull. Soc. Chim. Belges, 2–3 cellular neigh. explicitly, long range by Fourier method, Obs. (XPS spectrum), BS (density of states only), FSGO, two conformers compared. Preliminary results were given by J.M. André, J.G. Fripiat, Ch. Demanet, J.L. Brédas and J. Delhalle, Int. J. Quant. Chem., Q. Ch. Symp. 12, 233 (1978)Google Scholar

## Polyglycine

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## Polydiacetylene, PDA

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## Polysulfur nitride, (SN)_{x}

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## Polymethyne imine (CHN)_{x}

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## DNA models, polycytosine

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## (LiH)_{x} chain

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## (HF)_{x} chain

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## (HCN)_{x} chain

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## (HCOOH)_{x} chain

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## (HCl)_{x} chain

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## (BHNH)_{x} and (BH_{2}NH_{2})_{x} chains

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## (BeH_{2})_{x} chain

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