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We use first-principles density-functional theory calculations to determine the vibrational properties of ultrathin n(1,2,…,7) -layer graphene films and present a detailed analysis of their zone-center phonons. We demonstrate that a low-frequency (˜112cm‑1) optical phonon with out-of-plane displacements exhibits a particularly large sensitivity to the number of layers, although no discernible change in the interlayer spacing is found as n varies. Frequency shifts of the optical phonons in bilayer graphene are also calculated as a function of its interlayer separation and interpreted in terms of the interplanar interaction.

We recently introduced the dynamical cluster approximation (DCA), a technique that includes short-ranged dynamical correlations in addition to the local dynamics of the dynamical mean-field approximation while preserving causality. The technique is based on an iterative self-consistency scheme on a finite-size periodic cluster. The dynamical mean-field approximation (exact result) is obtained by taking the cluster to a single site (the thermodynamic limit). Here, we provide details of our method, explicitly show that it is causal, systematic, Phi derivable, and that it becomes conserving as the cluster size increases. We demonstrate the DCA by applying it to a quantum Monte Carlo and exact enumeration study of the two-dimensional Falicov-Kimball model. The resulting spectral functions preserve causality, and the spectra and the charge-density-wave transition temperature converge quickly and systematically to the thermodynamic limit as the cluster size increases.

We develop a symmetrized version of the projector quantum Monte Carlo SPQMC method which preserves the symmetries of the system by simultaneously sampling all symmetry-related Ising configurations at each MC step and use it to study the effect of electron correlations on a single $C_{60}$ molecule and its structural motifs, within the Hubbard model. This SPQMC method allows more accurate estimates of correlation functions as seen from calculations on small systems. The method applied to some molecular fragments of $C_{60}$ , viz., pyracylene, fluoranthene, and corannulene, gives a good chemical description of these systems. Analysis of the ground-state bond orders allows us to visualize pyracylene as a naphthalene moiety with weakly bridged ethylenic units, fluoranthene as weakly bridged naphthalene and benzene units, and corannulene as radialene with ethylenic bridges. We study the ground-state properties of a single fullerene molecule, with and without bond alternation. The bond orders in the ground state for the two types of nearest-neighbor bonds are unequal, even for uniform $C_{60}$ . The spin and charge correlations give a consistent picture of the interacting ground state in all these systems. We construct projections of the bond orders and spin-spin correlation functions on the space of irreducible representations of the icosahedral point group. These projections, analogous to the structure factors of translationally invariant systems, give the amplitudes for distortions which transform as the irreducible representations of the point group. The amplitude for the $H_g$ distortion is the largest, while the spin structure has large weights in the $T_{2g}$ and $G_u$ representations.

Using the density-matrix renormalization-group technique, we study the ground-state phase diagram and other low-energy properties of an isotropic antiferromagnetic spin-1/2 chain with both dimerization and frustration, i.e., an alternation delta of the nearest-neighbor exchanges and a next-nearest-neighbor exchange J(2). For delta = 0, the system is gapless for J(2) < J(2c) and has a gap for J(2) > J(2c) where J(2c) is about 0.241. For J(2) = J(2c) the gap above the ground state grows as delta to the power 0.667 +/- 0.001. In the J(2)-delta plane, there is a disorder line 2J(2) + delta = 1. To the left of this line, the peak in the static structure factor S(q) is at q(max) = pi (Neel phase), while to the right of the line, q(max) decreases from pi to pi/2 as J(2) is increased to large values (spiral phase). For delta = 1, the system is equivalent to two coupled chains as on a ladder and it is gapped for all values of the interchain coupling.

We obtain metal-insulator phase diagrams at half-filling for the five-band extended Hubbard model of the square-planar CuO2 lattice treated within a Hartree-Fock mean-field approximation, allowing for spiral spin-density waves. We indicate the existence of an insulating phase (covalent insulator) characterized by strong covalency effects, not identified in the earlier Zaanen-Sawatzky-Allen phase diagram. While the insulating phase is always antiferromagnetic, we also obtain an antiferromagnetic metallic phase for a certain range of interaction parameters. Performing a nonperturbative calculation of J(eff), the in-plane antiferromagnetic interaction is presented as a function of the parameters in the model. We also calculate the band gap and magnetic moments at various sites and discuss critically the contrasting interpretation of the electronic structure of high-T(c) materials arising from photoemission and neutron-scattering experiments.

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