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.
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 language | English |
|---|---|
| Pages (from-to) | 8177-8183 |
| Journal | Physical Review B: Condensed Matter |
| Volume | 35 |
| Issue number | 15 |
| DOIs | |
| Publication status | Published - 1987 |
| MoE publication type | B1 Article in a scientific magazine |
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Boehm, J. V., Kuivalainen, P., & Calais, J. L. (1987). Self-consistent linear-combination-of-Gaussian-orbitals approach for polymers: Application to trans-(CH)x. Physical Review B: Condensed Matter, 35(15), 8177-8183. https://doi.org/10.1103/PhysRevB.35.8177