Density matrix renormalization group study of dimerization of the Pariser-Parr-Pople model of polyacetilene

TL;DR

This study uses the DMRG method to analyze the dimerization transition in the Pariser-Parr-Pople model of polyacetylene, determining critical chain lengths and asymptotic bond parameters through variational optimization.

Contribution

It applies DMRG to the PPP model of polyacetylene, providing new insights into the dimerization transition and parameter estimation from ab initio data.

Findings

Critical chain length for transition between N=14 and N=18

Asymptotic bond length approximately 1.408 Å

Asymptotic dimerization approximately 0.036 Å

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.