Density-matrix renormalization-group calculations of excited states of linear polyenes

@inproceedings{Barford2001DensitymatrixRC,
  title={Density-matrix renormalization-group calculations of excited states of linear polyenes},
  author={William Barford and Robert J. Bursill and M Yu Lavrentiev},
  year={2001}
}
We present density-matrix renormalization-group calculations of the Pariser-Parr-Pople-Peierls model of linear polyenes within the adiabatic approximation. We calculate the vertical and relaxed transition energies, and relaxed geometries for various excitations on long chains. The triplet $(1{}^{3}{B}_{u}^{+})$ and even-parity singlet $(2{}^{1}{A}_{g}^{+})$ states have a 2-soliton and 4-soliton forms, respectively, both with large relaxation energies. The dipole-allowed $(1{}^{1}{B}_{u… CONTINUE READING