Trends of Developments in the Information Systems of the Soviet Union and the Comecon Countries

published or submitted for publicatio

Lattice dynamics and electron-phonon coupling in Sr2RuO4

The lattice dynamics in Sr$_2$RuO$_4$ has been studied by inelastic neutron scattering combined with shell-model calculations. The in-plane bond-stretching modes in Sr$_2$RuO$_4$ exhibit a normal dispersion in contrast to all electronically doped perovskites studied so far. Evidence for strong electron phonon coupling is found for c-polarized phonons suggesting a close connection with the anomalous c-axis charge transport in Sr$_2$RuO$_4$.Comment: 11 pages, 8 figures 2 table

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-trivial electrostatic screening coming from the solvent and the electrolytes. As a consequence the electrostatic potential has to be found by solving the generalized Poisson and the Poisson-Boltzmann equation for neutral and ionic solutions, respectively. In the present work solvers for both problems have been developed. A preconditioned conjugate gradient method has been implemented to the generalized Poisson equation and the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the minimization problem with some ten iterations of a ordinary Poisson equation solver. In addition, a self-consistent procedure enables us to solve the non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy and parallel efficiency, and allow for the treatment of different boundary conditions, as for example surface systems. The solver has been integrated into the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be released as an independent program, suitable for integration in other codes

A multi-step kernel–based regression estimator that adapts to error distributions of unknown form

For linear regression models, we propose and study a multi-step kernel density-based estimator that is adaptive to unknown error distributions. We establish asymptotic normality and almost sure convergence. An efficient EM algorithm is provided to implement the proposed estimator. We also compare its finite sample performance with five other adaptive estimators in an extensive Monte Carlo study of eight error distributions. Our method generally attains high mean-square-error efficiency. An empirical example illustrates the gain in efficiency of the new adaptive method when making statistical inference about the slope parameters in three linear regressions

Electron-phonon interaction in the three-band model

We study the half-breathing phonon in the three-band model of a high temperature superconductor, allowing for vibrations of atoms and resulting changes of hopping parameters. Two different approaches are compared. From the three-band model a t-J model with phonons can be derived, and phonon properties can be calculated. To make contact to density functional calculations, we also study the three-band model in the Hartree-Fock (HF) approximation. The paramagnetic HF solution, appropriate for the doped cuprates, has similarities to the local-density approximation (LDA). However, in contrast to the LDA, the existence of an antiferromagnetic insulating solution for the undoped system makes it possible to study the softening of the half-breathing phonon under doping. We find that although the HF approximation and the t-J model give similar softenings, these softenings happen in quite different ways. We also find that the HF approximation gives an incorrect doping and q dependence for the softening and too small a width for the (half-)breathing phonon.Comment: 7 pages, RevTeX, 4 eps figure