The two-dimensional Anderson model of localization with random hopping

We examine the localization properties of the 2D Anderson Hamiltonian with off-diagonal disorder. Investigating the behavior of the participation numbers of eigenstates as well as studying their multifractal properties, we find states in the center of the band which show critical behavior up to the system size $N= 200 \times 200$ considered. This result is confirmed by an independent analysis of the localization lengths in quasi-1D strips with the help of the transfer-matrix method. Adding a very small additional onsite potential disorder, the critical states become localized.Comment: 26 RevTeX 3.0 pages with 13 figures included via psfi

Solvatochromic probe in molecular solvents : implicit versus explicit solvent model

Solvent-induced shifts in the absorption spectrum of N,N -diethyl-4-nitroaniline were studied by quantum-chemical methods in water, dimethylsulfoxide, acetonitrile and acetone. TDDFT methodology and sem iempirical ZINDO/S and PM6-CIS approaches were used to calculate excitation energies. Solvent effect was mod eled in implicit solvent model by different variants of the PCM approach. Classical molecular dynamics was applied to obtain solute-solvent geometries used in explicit solvent modeling. Most implicit solvent models fail to reproduce the sequence of solvatochromic shifts for four studied solvents, usually yielding too small effect for water. The best result of the PCM method was obtained with SMD atomic radii. Semiempirical quantum-chemical methods in explicit solvent model did not provide satisfactory description of solvatochromic shifts with the largest disagreement to experiment observed for water. TDDFT explicit solvent calculations performed the best in modeling of spectral shifts. Problems with reproduction of experimental data were attributed to specific interactions

Exponents of the localization lengths in the bipartite Anderson model with off-diagonal disorder

We investigate the scaling properties of the two-dimensional (2D) Anderson model of localization with purely off-diagonal disorder (random hopping). In particular, we show that for small energies the infinite-size localization lengths as computed from transfer-matrix methods together with finite-size scaling diverge with a power-law behavior. The corresponding exponents seem to depend on the strength and the type of disorder chosen.Comment: 6 pages, 8 EPS-figures, requires phbauth.cl

TDDFT study of absorption spectrum of ketocyanine dye complexes with metal ions : explicit solvent model

Transition energies for a ketocyanine dye and its complexes with Li+ and Mg2+ ions with an implicit solvent have been studied. Molecular Dynamics simulations have been used to prepare structures of the dye in acetonitrle solution of lithium or magnesium perchlorate. TDDFT methodology has been used to calculate the transition energies for dye and dye-ion complexes solvated by an increasing number of acetonitrile molecules. Results have been compared to the predictions of the continuous solvation model. Evolution of the spectrum with the number of explicit solvent molecules has been observed and the solvent-induced shifts have been determined. It has been found that the explicit solvation model may predict sequence of transitions and their parentage different than that resulting from implicit solvation. Effect of the perchlorate counterion for the dye-cation spectrum has been also analyzed

Stabilization energies in charged tetracene clusters : quantum chemical and microelectrostatic calculations

Theoretical calculations of the stabilization energy for an excess electron in tetracene clusters are presented. Vertical detachment energies were calculated for small clusters (up to 7 tetracene molecules) using the quantum-chemical DFT method. For larger clusters and an infinite 2D layer of tetracene molecules, the self-consistent polarization field (SCPF) method was used to calculate the polarization energy for a tetracene anion. Both DFT and SCPF results show that the charge stabilization energy increases rapidly with the cluster size and, even for clusters of less than 10 tetracene molecules, amounts to more than 50% of the bulk crystal value, which is in agreement with the conclusions of a recent experimental work

Two interacting particles at the metal-insulator transition

To investigate the influence of electronic interaction on the metal-insulator transition (MIT), we consider the Aubry-Andr\'{e} (or Harper) model which describes a quasiperiodic one-dimensional quantum system of non-interacting electrons and exhibits an MIT. For a two-particle system, we study the effect of a Hubbard interaction on the transition by means of the transfer-matrix method and finite-size scaling. In agreement with previous studies we find that the interaction localizes some states in the otherwise metallic phase of the system. Nevertheless, the MIT remains unaffected by the interaction. For a long-range interaction, many more states become localized for sufficiently large interaction strength and the MIT appears to shift towards smaller quasiperiodic potential strength.Comment: 26 RevTeX 3.0 pages with 10 EPS-figures include

Exponents of the localization length in the 2D Anderson model with off-diagonal disorder

We study Anderson localization in two-dimensional systems with purely off-diagonal disorder. Localization lengths are computed by the transfer-matrix method and their finite-size and scaling properties are investigated. We find various numerically challenging differences to the usual problems with diagonal disorder. In particular, the divergence of the localization lengths close to the band centre is investigated in detail for bipartite and non-bipartite lattices as well as different distributions of the off-diagonal disorder. Divergence exponents for the localization lengths are constructed that appear to describe the data well down to at least 10^-5. We find only little evidence for a crossover energy scale below which the power law has been argued to fail.Comment: 10 pages, 9 figures, uses PSS style files (included), submitted to phys. stat. sol. (b

NaFSI and NaTFSI solutions in ether solvents from monoglyme to poly(ethylene oxide) : a molecular dynamics study

[Image: see text] Classical molecular dynamics simulations have been performed for a series of electrolytes based on sodium bis(fluorosulfonyl)imide or sodium bis(trifluoromethylsulfonyl)imide salts and monoglyme, tetraglyme, and poly(ethylene oxide) as solvents. Structural properties have been assessed through the analysis of coordination numbers and binding patterns. Residence times for Na–O interactions have been used to investigate the stability of solvation shells. Diffusion coefficients of ions and electrical conductivity of the electrolytes have been estimated from molecular dynamics trajectories. Contributions to the total conductivity have been analyzed in order to investigate the role of ion–ion correlations. It has been found that the anion–cation interactions are more probable in the systems with NaTFSI salts. Accordingly, the degree of correlations between ion motions is larger in NaTFSI-based electrolytes