Density matrix renormalization group study of dimerization of the Pariser-Parr-Pople model of polyacetilene
arXiv:cond-mat/9810006 · doi:10.1063/1.478170
Abstract
We apply the DMRG method to the Pariser-Parr-Pople hamiltonian and investigate the onset of dimerization. We deduce the parameters of the hopping term and the contribution of the sigma bonds from ab initio calculations on ethylene. Denoting by R_{ij} the C-C distances, we perform a variational optimization of the dimerization delta= (R_{i,i+1} - R_{i-1,i})/2 and of the average bond length R_0 for chains up to N=50 sites. The critical value of N at which the transition occurs is found to be between N=14 and N=18 for the present model. The asymptotic values for large N for R_0 and delta are given by 1.408(3) angstroms and 0.036(0) angstroms.
7 pages, Latex (RevTex) with 7 eps figures, to be published in the Journal of Chemical Physics
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- Electronic properties of the dimerized one-dimensional Hubbard model using lattice density-functional theory
- Matrix Product Approach to Conjugated Polymers
- Topological advantage for adsorbate chemisorption on conjugated chains