Structural, electronic, and optical properties of a prototype columnar discotic liquid crystal.

Structural, electronic, and optical properties calculated for an isolated infinite column of hexakis-hydroxy-triphenylene (HAT0) molecules are presented. This system is intended as a prototype model of columnar discotic liquid crystals since HAT0 is the first member of the discogenic hexakis-n-alkyloxy-triphenylenes (HATn) series; the single-column approximation can be adopted in view of the peculiar nanoseparation of the columns characteristic of these mesophases. Structural optimization of the system has been performed using Car-Parrinello molecular dynamics techniques.

Optical properties of emeraldine salt polymers from ab initio calculations: comparison with recent experimental data.

We present the absorption coefficient alpha(omega), the transverse dielectric function epsilon(omega), the optical conductivity sigma(omega), and the reflectance R(omega) calculated for an emeraldine salt conducting polymer in its crystalline 3D polaronic structure. We utilize Kohn-Sham density functional theory (DFT) electronic wavefunctions and energies implemented in the expression of the macroscopic transverse dielectric function in the framework of the band theory without the electron-hole interaction. Contributions of intra-band transitions are taken into account by adding a Drude-like term to the dielectric function calculated ab initio.

Crossover behavior in three-dimensional dilute spin systems.

We study the crossover behaviors that can be observed in the high-temperature phase of three-dimensional dilute spin systems, using a field-theoretical approach. In particular, for randomly dilute Ising systems we consider the Gaussian-to-random and the pure-Ising-to-random crossover, determining the corresponding crossover functions for the magnetic susceptibility and the correlation length. Moreover, for the physically interesting cases of dilute Ising, XY, and Heisenberg systems, we estimate several universal ratios of scaling-correction amplitudes entering the high-temperature Wegner expansion of the magnetic susceptibility, of the correlation length, and of the zero-momentum quartic couplings.

Evaluation of the improvement parameter in the lattice Hamiltonian approach to critical phenomena.

In lattice Hamiltonian systems with a quartic coupling gamma, a critical value gamma(*) may exist such that, when gamma=gamma(*), the leading irrelevant operator decouples from the Hamiltonian and the leading nonscaling contribution to renormalization-group invariant physical quantities (evaluated in the critical region) vanishes. The 1/N expansion technique is applied to the evaluation of gamma(*) for the lattice Hamiltonian of vector spin models with O(N) symmetry. As a byproduct, systematic asymptotic expansions for the relevant lattice massive one-loop integrals are obtained.

Generalized crossover in multiparameter Hamiltonians.

Many systems near criticality can be described by Hamiltonians involving several relevant couplings and possessing many nontrivial fixed points. A simple and physically appealing characterization of the crossover lines and surfaces connecting different nontrivial fixed points is presented. Generalized crossover is related to the vanishing of the renormalization group function Z(-1)(t).