### Abstract

We study theoretically polydiacetylene chains diluted in their monomer matrix. We employ the density-matrix renormalisation group method (DMRG) on finite chains to calculate the ground state and low-lying excitations of the corresponding Peierls-Hubbard-Ohno Hamiltonian that is characterised by the electron transfer amplitude t 0 between nearest-neighbours, by electron-phonon coupling constant α, by Hubbard interaction U, and by long-range interaction V. We treat lattice relaxation in the adiabatic limit, i.e., we calculate the polaronic lattice distortions for each excited state. We present accurate DMRG results for the single-particle gap, the singlet exciton, the triplet ground state and its optical excitation, and find a good agreement with experimental data for PDA-3BCMU chains. Using a fairly stiff spring constant, the length of our unit cell is about 1% larger than observed in experiment.

Original language | English |
---|---|

Pages (from-to) | 2506-2515 |

Number of pages | 10 |

Journal | Molecular Physics |

Volume | 111 |

Issue number | 16-17 |

DOIs | |

Publication status | Published - Sep 1 2013 |

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### Keywords

- density-matrix renormalisation group
- exciton
- Peierls-Hubbard-Ohno model
- polydiacetylene
- spectrum

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Biophysics
- Molecular Biology

### Cite this

*Molecular Physics*,

*111*(16-17), 2506-2515. https://doi.org/10.1080/00268976.2013.809164

**Rigorous treatment of strong electronic correlations in polydiacetylene chains.** / Barcza, Gergely; Gebhard, Florian; Legeza, O.

Research output: Contribution to journal › Article

*Molecular Physics*, vol. 111, no. 16-17, pp. 2506-2515. https://doi.org/10.1080/00268976.2013.809164

}

TY - JOUR

T1 - Rigorous treatment of strong electronic correlations in polydiacetylene chains

AU - Barcza, Gergely

AU - Gebhard, Florian

AU - Legeza, O.

PY - 2013/9/1

Y1 - 2013/9/1

N2 - We study theoretically polydiacetylene chains diluted in their monomer matrix. We employ the density-matrix renormalisation group method (DMRG) on finite chains to calculate the ground state and low-lying excitations of the corresponding Peierls-Hubbard-Ohno Hamiltonian that is characterised by the electron transfer amplitude t 0 between nearest-neighbours, by electron-phonon coupling constant α, by Hubbard interaction U, and by long-range interaction V. We treat lattice relaxation in the adiabatic limit, i.e., we calculate the polaronic lattice distortions for each excited state. We present accurate DMRG results for the single-particle gap, the singlet exciton, the triplet ground state and its optical excitation, and find a good agreement with experimental data for PDA-3BCMU chains. Using a fairly stiff spring constant, the length of our unit cell is about 1% larger than observed in experiment.

AB - We study theoretically polydiacetylene chains diluted in their monomer matrix. We employ the density-matrix renormalisation group method (DMRG) on finite chains to calculate the ground state and low-lying excitations of the corresponding Peierls-Hubbard-Ohno Hamiltonian that is characterised by the electron transfer amplitude t 0 between nearest-neighbours, by electron-phonon coupling constant α, by Hubbard interaction U, and by long-range interaction V. We treat lattice relaxation in the adiabatic limit, i.e., we calculate the polaronic lattice distortions for each excited state. We present accurate DMRG results for the single-particle gap, the singlet exciton, the triplet ground state and its optical excitation, and find a good agreement with experimental data for PDA-3BCMU chains. Using a fairly stiff spring constant, the length of our unit cell is about 1% larger than observed in experiment.

KW - density-matrix renormalisation group

KW - exciton

KW - Peierls-Hubbard-Ohno model

KW - polydiacetylene

KW - spectrum

UR - http://www.scopus.com/inward/record.url?scp=84885188836&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84885188836&partnerID=8YFLogxK

U2 - 10.1080/00268976.2013.809164

DO - 10.1080/00268976.2013.809164

M3 - Article

AN - SCOPUS:84885188836

VL - 111

SP - 2506

EP - 2515

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 16-17

ER -