Breakdown of the adiabatic approximation in trans-polyacetylene
We solve a model of interacting electrons coupled to longitudinal phonons using the density matrix renormalization group method. The model is parametrized for trans-polyacetylene. We calculate the ground state and first excited odd-parity singlet and triplet states. We investigate their energies and...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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2002
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| _version_ | 1797079155202850816 |
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| author | Barford, W Bursill, R Lavrentiev, M |
| author_facet | Barford, W Bursill, R Lavrentiev, M |
| author_sort | Barford, W |
| collection | OXFORD |
| description | We solve a model of interacting electrons coupled to longitudinal phonons using the density matrix renormalization group method. The model is parametrized for trans-polyacetylene. We calculate the ground state and first excited odd-parity singlet and triplet states. We investigate their energies and geometries for up to 102 sites. The transition energy and the soliton width of the triplet state show significant deviations from the adiabatic approximation for chain lengths larger than the classical soliton size. In contrast, the transition energy of the singlet is close to the adiabatic prediction. |
| first_indexed | 2024-03-07T00:41:42Z |
| format | Journal article |
| id | oxford-uuid:83416e36-6408-42f4-b5f9-502f3b936003 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T00:41:42Z |
| publishDate | 2002 |
| record_format | dspace |
| spelling | oxford-uuid:83416e36-6408-42f4-b5f9-502f3b9360032022-03-26T21:43:05ZBreakdown of the adiabatic approximation in trans-polyacetyleneJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:83416e36-6408-42f4-b5f9-502f3b936003EnglishSymplectic Elements at Oxford2002Barford, WBursill, RLavrentiev, MWe solve a model of interacting electrons coupled to longitudinal phonons using the density matrix renormalization group method. The model is parametrized for trans-polyacetylene. We calculate the ground state and first excited odd-parity singlet and triplet states. We investigate their energies and geometries for up to 102 sites. The transition energy and the soliton width of the triplet state show significant deviations from the adiabatic approximation for chain lengths larger than the classical soliton size. In contrast, the transition energy of the singlet is close to the adiabatic prediction. |
| spellingShingle | Barford, W Bursill, R Lavrentiev, M Breakdown of the adiabatic approximation in trans-polyacetylene |
| title | Breakdown of the adiabatic approximation in trans-polyacetylene |
| title_full | Breakdown of the adiabatic approximation in trans-polyacetylene |
| title_fullStr | Breakdown of the adiabatic approximation in trans-polyacetylene |
| title_full_unstemmed | Breakdown of the adiabatic approximation in trans-polyacetylene |
| title_short | Breakdown of the adiabatic approximation in trans-polyacetylene |
| title_sort | breakdown of the adiabatic approximation in trans polyacetylene |
| work_keys_str_mv | AT barfordw breakdownoftheadiabaticapproximationintranspolyacetylene AT bursillr breakdownoftheadiabaticapproximationintranspolyacetylene AT lavrentievm breakdownoftheadiabaticapproximationintranspolyacetylene |