Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated chains

Details Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated chains Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated chains

1997-03-13

arxiv.org/abs/cond-mat/9703142v1

Physics

Condensed Matter

Latex file; figures available upon request. Submitted to PRL

Scientific paper

10.1103/PhysRevB.56.9298

The symmetrized density matrix renormalization group approach is applied within the extended Hubbard-Peierls model (with parameters U/t, V/t, and bond alternation \delta) to study the ordering of the lowest one-photon (1^{1}B^{-}_u) and two-photon (2^{1}A^{+}_g) states in one- dimensional conjugated systems with chain lengths, N, up to N=80 sites. Three different types of crossovers are studied, as a function of U/t, \delta, and N. The U-crossover emphasizes the larger ionic character of the 2A_g state compared to the lowest triplet excitation. The \delta crossover shows strong dependence on both N and U/t. The N-crossover illustrates the more localized nature of the 2A_g excitation relative to the 1B_u excitation at intermediate correlation strengths.

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