Abstract
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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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 journal › Article › Scientific
TY - JOUR
T1 - Self-consistent linear-combination-of-Gaussian-orbitals approach for polymers
T2 - Application to trans-(CH)x
AU - Boehm, Juhani von
AU - Kuivalainen, Pekka
AU - Calais, Jean Louis
PY - 1987
Y1 - 1987
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.
U2 - 10.1103/PhysRevB.35.8177
DO - 10.1103/PhysRevB.35.8177
M3 - Article
VL - 35
SP - 8177
EP - 8183
JO - Physical Review B
JF - Physical Review B
SN - 2469-9950
IS - 15
ER -