3,662 research outputs found
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 SrRuO has been studied by inelastic neutron
scattering combined with shell-model calculations. The in-plane bond-stretching
modes in SrRuO 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 SrRuO.Comment: 11 pages, 8 figures 2 table
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
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
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
- …