Rigorous treatment of strong electronic correlations in polydiacetylene chains

Gergely Barcza, Florian Gebhard, Örs Legeza

Research output: Contribution to journalArticle

4 Citations (Scopus)

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 languageEnglish
Pages (from-to)2506-2515
Number of pages10
JournalMolecular Physics
Volume111
Issue number16-17
DOIs
Publication statusPublished - Sep 1 2013

Keywords

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

ASJC Scopus subject areas

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

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