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Density-matrix renormalization-group calculations of excited states of linear polyenes
2001
Physical Review B (Condensed Matter)
We present density matrix renormalisation 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 (3Bu+) and even- parity singlet (2Ag+) states have a 2-soliton and 4-soliton form, respectively, both with large relaxation energies. The dipole-allowed (1Bu-) state forms an exciton-polaron and has a very
doi:10.1103/physrevb.63.195108
fatcat:fpghc3fnergzfabbrgu3yc4rlm