Computational Investigations of the Primary Excited States of Poly(para-phenylene vinylene)

The Pariser-Parr-Pople model of pi-conjugated electrons is solved by the density matrix renormalization group method for the light emitting polymer, poly(para-phenylene vinylene). The energies of the primary excited states are calculated. When solid state screening is incorporated into the model parameters there is excellent agreement between theory and experiment, enabling an identification of the origin of the key spectroscopic features.Comment: 6 pages, 3 figure

The spin-Peierls chain revisited

We extend previous analytical studies of the ground-state phase diagram of a one-dimensional Heisenberg spin chain coupled to optical phonons, which for increasing spin-lattice coupling undergoes a quantum phase transition from a gap-less to a gaped phase with finite lattice dimerisation. We check the analytical results against established four-block and new two-block density matrix renormalisation group (DMRG) calculations. Different finite-size scaling behaviour of the spin excitation gaps is found in the adiabatic and anti-adiabatic regimes.Comment: 2 pages, 1 figure, submitted to ICM 200

Onset of incommensurability in quantum spin chains

In quantum spin chains, it has been observed that the incommensurability occurs near valence-bond-solid (VBS)-type solvable points, and the correlation length becomes shortest at VBS-type points. Besides, the correlation function decays purely exponentially at VBS-type points, in contrast with the two-dimensional (2D) Ornstein-Zernicke type behavior in the other region with an excitation gap. We propose a mechanism to explain the onset of the incommensurability and the shortest correlation length at VBS-like points. This theory can be applicable for more general cases.Comment: 9 pages, 2 figure

Numerical Studies of the two-leg Hubbard ladder

The Hubbard model on a two-leg ladder structure has been studied by a combination of series expansions at T=0 and the density-matrix renormalization group. We report results for the ground state energy $E_0$ and spin-gap $\Delta_s$ at half-filling, as well as dispersion curves for one and two-hole excitations. For small $U$ both $E_0$ and $\Delta_s$ show a dramatic drop near $t/t_{\perp}\sim 0.5$, which becomes more gradual for larger $U$. This represents a crossover from a "band insulator" phase to a strongly correlated spin liquid. The lowest-lying two-hole state rapidly becomes strongly bound as $t/t_{\perp}$ increases, indicating the possibility that phase separation may occur. The various features are collected in a "phase diagram" for the model.Comment: 10 figures, revte

Density matrix renormalisation group for a quantum spin chain at non-zero temperature

We apply a recent adaptation of White's density matrix renormalisation group (DMRG) method to a simple quantum spin model, the dimerised $XY$ chain, in order to assess the applicabilty of the DMRG to quantum systems at non-zero temperature. We find that very reasonable results can be obtained for the thermodynamic functions down to low temperatures using a very small basis set. Low temperature results are found to be most accurate in the case when there is a substantial energy gap.Comment: 6 pages, Standard Latex File + 7 PostScript figures available on reques

Quantized Lattice Dynamic Effects on the Spin-Peierls Transition

The density matrix renormalization group method is used to investigate the spin-Peierls transition for Heisenberg spins coupled to quantized phonons. We use a phonon spectrum that interpolates between a gapped, dispersionless (Einstein) limit to a gapless, dispersive (Debye) limit. A variety of theoretical probes are used to determine the quantum phase transition, including energy gap crossing, a finite size scaling analysis, bond order auto-correlation functions, and bipartite quantum entanglement. All these probes indicate that in the antiadiabatic phonon limit a quantum phase transition of the Berezinskii-Kosterlitz-Thouless type is observed at a non-zero spin-phonon coupling, $g_{\text c}$. An extrapolation from the Einstein limit to the Debye limit is accompanied by an increase in $g_{\text c}$ for a fixed optical ($q=\pi$) phonon gap. We therefore conclude that the dimerized ground state is more unstable with respect to Debye phonons, with the introduction of phonon dispersion renormalizing the effective spin-lattice coupling for the Peierls-active mode. We also show that the staggered spin-spin and phonon displacement order parameters are unreliable means of determining the transition.Comment: To be published in Phys. Rev.