Size-scaling behaviour of the electronic polarizability of one-dimensional interacting systems.

Electronic polarizability of finite chains is accurately calculated from the total energy variation of the system produced by small but finite static electric fields applied along the chain direction. Normalized polarizability, that is, polarizability divided by chain length, diverges as the second power of length for metallic systems but approaches a constant value for insulating systems. This behaviour provides a very convenient way to characterize the wave-function malleability of finite systems as it avoids the need of attaching infinite contacts to the chain ends. Hubbard model calculations at half filling show that the method works for a small U = 1 interaction value that corresponds to a really small spectral gap of 0.005 (hopping t = -1 is assumed). Once successfully checked, the method has been applied to the long-range hopping model of Gebhard and Ruckenstein showing 1/r hopping decay (Gebhard and Ruckenstein 1992 Phys. Rev. Lett. 68 244; Gebhard et al 1994 Phys. Rev. B 49 10926). Metallicity for U values below the reported metal-insulator transition is obtained but the surprise comes for U values larger than the critical one (when a gap appears in the spectral density of states) because a steady increase of the normalized polarizability with size is obtained. This critical size-scaling behaviour can be understood as corresponding to a molecule which polarizability is unbounded. We have checked that a real transfer of charge from one chain end to the opposite occurs as a response to very small electric fields in spite of the existence of a large gap of the order of U for one-particle excitations. Finally, ab initio quantum chemistry calculations of realistic poly-acetylene chains prove that the occurrence of such critical behaviour in real systems is unlikely.

Can model Hamiltonians describe the electron-electron interaction in π-conjugated systems? PAH and graphene.

Model Hamiltonians have been, and still are, a valuable tool for investigating the electronic structure of systems for which mean field theories work poorly. This review will concentrate on the application of Pariser-Parr-Pople (PPP) and Hubbard Hamiltonians to investigate some relevant properties of polycyclic aromatic hydrocarbons (PAH) and graphene. When presenting these two Hamiltonians we will resort to second quantisation which, although not the way chosen in its original proposal of the former, is much clearer. We will not attempt to be comprehensive, but rather our objective will be to try to provide the reader with information on what kinds of problems they will encounter and what tools they will need to solve them. One of the key issues concerning model Hamiltonians that will be treated in detail is the choice of model parameters. Although model Hamiltonians reduce the complexity of the original Hamiltonian, they cannot be solved in most cases exactly. So, we shall first consider the Hartree-Fock approximation, still the only tool for handling large systems, besides density functional theory (DFT) approaches. We proceed by discussing to what extent one may exactly solve model Hamiltonians and the Lanczos approach. We shall describe the configuration interaction (CI) method, a common technology in quantum chemistry but one rarely used to solve model Hamiltonians. In particular, we propose a variant of the Lanczos method, inspired by CI, that has the novelty of using as the seed of the Lanczos process a mean field (Hartree-Fock) determinant (the method will be named LCI). Two questions of interest related to model Hamiltonians will be discussed: (i) when including long-range interactions, how crucial is including in the Hamiltonian the electronic charge that compensates ion charges? (ii) Is it possible to reduce a Hamiltonian incorporating Coulomb interactions (PPP) to an 'effective' Hamiltonian including only on-site interactions (Hubbard)? The performance of CI will be checked on small molecules. The electronic structure of azulene and fused azulene will be used to illustrate several aspects of the method. As regards graphene, several questions will be considered: (i) paramagnetic versus antiferromagnetic solutions, (ii) forbidden gap versus dot size, (iii) graphene nano-ribbons, and (iv) optical properties.

Quasicrystalline and rational approximant wave patterns in hydrodynamic and quantum nested wells.

The eigenfunctions of nested wells with an incommensurate boundary geometry, in both the hydrodynamic shallow water regime and quantum cases, are systematically and exhaustively studied in this Letter. The boundary arrangement of the nested wells consists of polygonal ones, square or hexagonal, with a concentric immersed, similar but rotated, well or plateau. A rich taxonomy of wave patterns, such as quasicrystalline states, their crystalline rational approximants, and some other exotic but well known tilings, is found in these mimicked experiments. To the best of our knowledge, these hydrodynamic rational approximants are presented here for the first time in a hydrodynamic-quantum framework. The corresponding statistical nature of the energy level spacing distribution reflects this taxonomy by changing the spectral types.

Water dimer diffusion on Pd[111] assisted by an H-bond donor-acceptor tunneling exchange.

Based on the results of density functional theory calculations, a novel mechanism for the diffusion of water dimers on metal surfaces is proposed, which relies on the ability of H bonds to rearrange through quantum tunneling. The mechanism involves quasifree rotation of the dimer and exchange of H-bond donor and acceptor molecules. At appropriate temperatures, water dimers diffuse more rapidly than water monomers, thus providing a physical explanation for the experimentally measured high diffusivity of water dimers on Pd[111] [Science 297, 1850 (2002)]].

First-principles phase-coherent transport in metallic nanotubes with realistic contacts.

We present first-principles calculations of phase coherent electron transport in a carbon nanotube (CNT) with realistic contacts. We focus on the zero-bias response of open metallic CNT's considering two archetypal contact geometries (end and side) and three commonly used metals as electrodes (Al, Au, and Ti). Our ab initio electrical transport calculations make, for the first time, quantitative predictions on the contact transparency and the transport properties of finite metallic CNT's. Al and Au turn out to make poor contacts while Ti is the best option of the three.

Lattice-spin mechanism in colossal magnetoresistive manganites.

We present a single-orbital double-exchange model, coupled with cooperative phonons (the so called breathing modes of the oxygen octahedra in manganites). The model is studied with Monte Carlo simulations. For a finite range of doping and coupling constants, a first-order metal-insulator phase transition is found, which coincides with the paramagnetic-ferromagnetic phase transition. The insulating state is due to the self-trapping of every carrier within an oxygen octahedron distortion.

Correlation decay in quantum chaotic billiards with bulk or surface disorder.

We study the decay properties of correlation functions in quantum billiards with surface or bulk disorder. The quantum system is modeled by means of a tight-binding Hamiltonian with diagonal disorder, solved on LxL clusters of the square lattice. The correlation function is calculated by launching the system at t=0 into a wave function of the regular (clean) system and following its time evolution. The results show that the correlation function decays exponentially with a characteristic correlation time (inverse of the Lyapunov exponent lambda). For small enough disorder the Lyapunov exponent is approximately given by the imaginary part of the self-energy induced by disorder. On the other hand, if the scaling of the Lyapunov exponent with L is investigated by keeping constant l/L, where l is the mean free path, the results show that lambda is proportional to 1/L.