The unexpected crossing of energy levels with the same symmetry, as a function of an on-site correlation U, in the Hubbard model for benzene is shown to reflect the degeneracies of the site Hamiltonian, ◊0. Diagrammatic valence bond (VB) methods greatly simplify the symmetry analysis and allow a complete treatment of configuration interactions (CI) for both on-site and extended interactions. The single forbidden crossing in the 1A subspace of cyclobutadiene disappears for arbitrarily small nearest-neighbor interactions. The many forbidden crossings in the 1A subspace of benzene also become avoided crossings when nearest-neighbor intersite interactions are included. Since the degeneracies of ◊0 in benzene are only partially lifted, CI among nondegenerate states is a sufficient, but not a necessary condition for the noncrossing rule.
The paper is devoted to the connection between integrability of a finite quantum system and degeneracies of its energy levels. In particular, we analyse in detail the energy spectra of finite Hubbard chains. Heilmann and Lieb demonstrated that in these systems there are crossings of levels of the same parameter-independent symmetry. We show that this apparent violation of the Wigner–von Neumann noncrossing rule follows directly from the existence of nontrivial conservation laws and is a characteristic signature of quantum integrability. The energy spectra of Hubbard chains display many instances of permanent (at all values of the coupling) twofold degeneracies that cannot be explained by parameter-independent symmetries. We relate these degeneracies to the different transformation properties of the conserved currents under spatial reflections and the particle–hole transformation and estimate the fraction of doubly degenerate states. We also discuss multiply degenerate eigenstates of the Hubbard Hamiltonian. The wavefunctions of many of these states do not depend on the coupling, which suggests the existence of an additional parameter-independent symmetry.
We present a theory of the electronic and optical properties of a charged artificial benzene ring (ABR). The ABR is described by the extended Hubbard model solved using exact diagonalization methods in both real and Fourier space as a function of the tunneling matrix element
t, Hubbard on-site repulsion
U, and interdot interaction
V. In the strongly interacting case, we discuss exact analytical results for the spectrum of the hole in a half-filled ABR dressed by the spin excitations of the remaining electrons. The spectrum is interpreted in terms of the appearance of a topological phase associated with an effective gauge field piercing through the ring. We show that the maximally spin-polarized
(S=5/2) and maximally spin-depolarized
(S=1/2) states are the lowest energy, orbitally nondegenerate, states. We discuss the evolution of the phase diagram and level crossings as interactions are switched off and the ground state becomes spin nondegenerate but orbitally degenerate
S=1/2. We present a theory of optical absorption spectra and show that the evolution of the ground and excited states, level crossings, and presence of artificial gauge can be detected optically.
The one-dimensional Hubbard model with nearest-neighbor hopping, first- and second-nearest-neighbor particle interactions, and one particle per site is reexamined by means of a small-crystal approach---an exact solution of a four-site cluster with periodic boundary conditions. Lines of symmetry crossing as well as singular lines and points are found. Analysis of correlation functions indicates that although there are smooth, strong changes as the parameters approach the values of the charge-to-spin-density-wave transition (a suggestion of an incipient second-order transition), the actual change involves a crossover between unrelated symmetries (a clear indication of a first-order transition). The relatively simple calculation and its results agree well with previous Monte Carlo numerical simulations and settles the unresolved question of the order of the density-wave transition.
Phase diagrams of the one-dimensional extended Hubbard model with a nearest neighbor interaction
V and site-off-diagonal (bond-charge
X and bond-bond
W) interactions at half-filling are obtained numerically, using the level-crossing approach for finite-size clusters. This analysis is straightforward extension of the preceding work [cond-mat/9909277], where only the
X term is considered as a site-off-diagonal term. Similarly to the
X term, the
W term enlarges bond-charge-density-wave (BCDW) and bond-spin-density-wave (BSDW) phases for
W<0 and
W>0 cases, respectively. In the strong-coupling region, however, the
W term causes ferromagnetism for
W>0, and shifts the boundary of the phase separation in the
U/t≪−1 region, which are different from the roles of the
X term. In addition, we discuss a parameter region where the BSDW state is the exact ground state, and show that the exactly solvable point appears just on the phase boundary between the BSDW and the ferromagnetic phases.
We study the effects of a bond-charge interaction (or correlated hopping) on the properties of the extended [i.e., with both on-site (U) and nearest-neighbor (V) repulsions] Hubbard model in one dimension at half-filling. Energy gaps and correlation functions are calculated by Lanczos diagonalization on finite systems. We find that, irrespective of the sign of the bond-charge interaction, X, the charge-density-wave (CDW) state is more robust than the spin-density-wave (SDW) state. A small bond-charge interaction term is enough to make the differences between the CDW and SDW correlation functions much less dramatic than when X=0. For X=t and fixed V2t (t is the uncorrelated hopping integral), there is an intermediate phase between a charge ordered phase and a phase corresponding to singly occupied sites, the nature of which we clarify: it is characterized by a succession of critical points, each of which corresponds to a different density of doubly occupied sites. We also find an unusual slowly decaying staggered spin-density correlation function, which is suggestive of some degree of ordering. No enhancement of pairing correlations was found for any X in the range examined. \textcopyright{} 1996 The American Physical Society.
The extended Hubbard model with unscreened electron-electron interactions, modified to account for on-site energy alternation, is investigated through diagrammatic valence-bond technique. Exact results on finite-size systems are carefully extrapolated to the infinite-size system. The coupling of electrons to adiabatic phonons modulating on-site and on-bond energies is accounted for. The calculations give information on intrinsic site-charge-density-wave systems (e.g., mixed-stack charge-transfer crystals) but also allows one to investigate the site-charge-density-wave regime of an extended Hubbard chain without on-site energy alternation in the presence of electron-phonon coupling.