Self-consistent linear-combination-of-Gaussian-orbitals approach for polymers

Application to trans-(CH)x

Juhani von Boehm, Pekka Kuivalainen, Jean Louis Calais

Research output: Contribution to journalArticleScientific

16 Citations (Scopus)

Abstract

A self-consistent linear-combination-of-Gaussian-orbitals (SCLCGO) method for calculating electronic properties of semiconducting crystalline polymers is presented. The method is based on the division of the electron density ρ into the sum ρ0 of spherically symmetric atom densities compensating the nuclear charges and the neutral deformation density Δρ.
ρ0 is expanded in terms of atom-centered Gaussians and Δρ in terms of plane waves. This procedure avoids the multipole expansion, keeps the effective potential (in the local-density approximation) fully general, and allows the analytic calculation of the matrix elements between the LCGO’s.
The SCLCGO energy bands and ρ are presented for the dimerized all–trans-polyacetylene chain. Close agreement with optical and x-ray photoemission spectroscopy experiments is found. The results are also compared with those of other calculations.
Original languageEnglish
Pages (from-to)8177-8183
JournalPhysical Review B: Condensed Matter
Volume35
Issue number15
DOIs
Publication statusPublished - 1987
MoE publication typeB1 Article in a scientific magazine

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Polymers
methylidyne
orbitals
polymers
Polyacetylenes
Local density approximation
Atoms
polyacetylene
Photoelectron spectroscopy
Electronic properties
Band structure
multipoles
division
Carrier concentration
energy bands
atoms
plane waves
photoelectric emission
Crystalline materials
X rays

Cite this

Boehm, Juhani von ; Kuivalainen, Pekka ; Calais, Jean Louis. / Self-consistent linear-combination-of-Gaussian-orbitals approach for polymers : Application to trans-(CH)x. In: Physical Review B: Condensed Matter. 1987 ; Vol. 35, No. 15. pp. 8177-8183.
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abstract = "A self-consistent linear-combination-of-Gaussian-orbitals (SCLCGO) method for calculating electronic properties of semiconducting crystalline polymers is presented. The method is based on the division of the electron density ρ into the sum ρ0 of spherically symmetric atom densities compensating the nuclear charges and the neutral deformation density Δρ. ρ0 is expanded in terms of atom-centered Gaussians and Δρ in terms of plane waves. This procedure avoids the multipole expansion, keeps the effective potential (in the local-density approximation) fully general, and allows the analytic calculation of the matrix elements between the LCGO’s. The SCLCGO energy bands and ρ are presented for the dimerized all–trans-polyacetylene chain. Close agreement with optical and x-ray photoemission spectroscopy experiments is found. The results are also compared with those of other calculations.",
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Self-consistent linear-combination-of-Gaussian-orbitals approach for polymers : Application to trans-(CH)x. / Boehm, Juhani von; Kuivalainen, Pekka; Calais, Jean Louis.

In: Physical Review B: Condensed Matter, Vol. 35, No. 15, 1987, p. 8177-8183.

Research output: Contribution to journalArticleScientific

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T1 - Self-consistent linear-combination-of-Gaussian-orbitals approach for polymers

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N2 - A self-consistent linear-combination-of-Gaussian-orbitals (SCLCGO) method for calculating electronic properties of semiconducting crystalline polymers is presented. The method is based on the division of the electron density ρ into the sum ρ0 of spherically symmetric atom densities compensating the nuclear charges and the neutral deformation density Δρ. ρ0 is expanded in terms of atom-centered Gaussians and Δρ in terms of plane waves. This procedure avoids the multipole expansion, keeps the effective potential (in the local-density approximation) fully general, and allows the analytic calculation of the matrix elements between the LCGO’s. The SCLCGO energy bands and ρ are presented for the dimerized all–trans-polyacetylene chain. Close agreement with optical and x-ray photoemission spectroscopy experiments is found. The results are also compared with those of other calculations.

AB - A self-consistent linear-combination-of-Gaussian-orbitals (SCLCGO) method for calculating electronic properties of semiconducting crystalline polymers is presented. The method is based on the division of the electron density ρ into the sum ρ0 of spherically symmetric atom densities compensating the nuclear charges and the neutral deformation density Δρ. ρ0 is expanded in terms of atom-centered Gaussians and Δρ in terms of plane waves. This procedure avoids the multipole expansion, keeps the effective potential (in the local-density approximation) fully general, and allows the analytic calculation of the matrix elements between the LCGO’s. The SCLCGO energy bands and ρ are presented for the dimerized all–trans-polyacetylene chain. Close agreement with optical and x-ray photoemission spectroscopy experiments is found. The results are also compared with those of other calculations.

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