Relativistic central--field Green's functions for the RATIP package

From perturbation theory, Green's functions are known for providing a simple and convenient access to the (complete) spectrum of atoms and ions. Having these functions available, they may help carry out perturbation expansions to any order beyond the first one. For most realistic potentials, however, the Green's functions need to be calculated numerically since an analytic form is known only for free electrons or for their motion in a pure Coulomb field. Therefore, in order to facilitate the use of Green's functions also for atoms and ions other than the hydrogen--like ions, here we provide an extension to the Ratip program which supports the computation of relativistic (one--electron) Green's functions in an -- arbitrarily given -- central--field potential \rV(r). Different computational modes have been implemented to define these effective potentials and to generate the radial Green's functions for all bound--state energies $E < 0$. In addition, care has been taken to provide a user--friendly component of the Ratip package by utilizing features of the Fortran 90/95 standard such as data structures, allocatable arrays, or a module--oriented design.Comment: 20 pages, 1 figur

QPROP: A Schroedinger-solver for intense laser-atom interaction

The Qprop package is presented. Qprop has been developed to study laser-atom interaction in the nonperturbative regime where nonlinear phenomena such as above-threshold ionization, high order harmonic generation, and dynamic stabilization are known to occur. In the nonrelativistic regime and within the single active electron approximation, these phenomena can be studied with Qprop in the most rigorous way by solving the time-dependent Schr\"odinger equation in three spatial dimensions. Because Qprop is optimized for the study of quantum systems that are spherically symmetric in their initial, unperturbed configuration, all wavefunctions are expanded in spherical harmonics. Time-propagation of the wavefunctions is performed using a split-operator approach. Photoelectron spectra are calculated employing a window-operator technique. Besides the solution of the time-dependent Schr\"odinger equation in single active electron approximation, Qprop allows to study many-electron systems via the solution of the time-dependent Kohn-Sham equations.Comment: 40 pages, LaTeX; to obtain the QPROP source code visit http://www.qprop.de, accepted for publication in Computer Physics Communication

Relativistic wave and Green's functions for hydrogen--like ions

The \textsc{Greens} library is presented which provides a set of C++ procedures for the computation of the (radial) Coulomb wave and Green's functions. Both, the nonrelativistic as well as relativistic representations of these functions are supported by the library. However, while the wave functions are implemented for all, the bound and free--electron states, the Green's functions are provided only for bound--state energies $(E < 0$). Apart from the Coulomb functions, moreover, the implementation of several special functions, such as the Kummer and Whittaker functions of the first and second kind, as well as a few utility procedures may help the user with the set--up and evaluation of matrix elements.Comment: 21 page

A study of the structural-acoustic response and interior noise levels of fuselage structures

Models of both flat and curved fuselage panels were tested for their sound transmission characteristics. The effect of external air flow on transmission loss was simulated in a subsonic wind-tunnel. By numerically evaluating the known equations for field-incidence transmission loss of single-walled panels in a computer program, a comparison of the theory with the test results was made. As a further extension to aircraft fuselage simulation, equations for the field-incidence transmission loss of a double-walled panel were derived. Flow is shown to provide a small increase in transmission loss for a flat panel. Curvature is shown to increase transmission loss for low frequencies, while also providing a sharp decrease in transmission loss at the ring frequency of the cylindrical panel. The field-incidence transmission loss of a double-walled panel was found to be approximately twice that for a single-walled panel, with the addition of dips in the transmission loss at the air gap resonances and at the critical frequency of the internal panel

A Parallel Iterative Method for Computing Molecular Absorption Spectra

We describe a fast parallel iterative method for computing molecular absorption spectra within TDDFT linear response and using the LCAO method. We use a local basis of "dominant products" to parametrize the space of orbital products that occur in the LCAO approach. In this basis, the dynamical polarizability is computed iteratively within an appropriate Krylov subspace. The iterative procedure uses a a matrix-free GMRES method to determine the (interacting) density response. The resulting code is about one order of magnitude faster than our previous full-matrix method. This acceleration makes the speed of our TDDFT code comparable with codes based on Casida's equation. The implementation of our method uses hybrid MPI and OpenMP parallelization in which load balancing and memory access are optimized. To validate our approach and to establish benchmarks, we compute spectra of large molecules on various types of parallel machines. The methods developed here are fairly general and we believe they will find useful applications in molecular physics/chemistry, even for problems that are beyond TDDFT, such as organic semiconductors, particularly in photovoltaics.Comment: 20 pages, 17 figures, 3 table

Algebraic tools for dealing with the atomic shell model. I. Wavefunctions and integrals for hydrogen--like ions

Today, the 'hydrogen atom model' is known to play its role not only in teaching the basic elements of quantum mechanics but also for building up effective theories in atomic and molecular physics, quantum optics, plasma physics, or even in the design of semiconductor devices. Therefore, the analytical as well as numerical solutions of the hydrogen--like ions are frequently required both, for analyzing experimental data and for carrying out quite advanced theoretical studies. In order to support a fast and consistent access to these (Coulomb--field) solutions, here we present the Dirac program which has been developed originally for studying the properties and dynamical behaviour of the (hydrogen--like) ions. In the present version, a set of Maple procedures is provided for the Coulomb wave and Green's functions by applying the (wave) equations from both, the nonrelativistic and relativistic theory. Apart from the interactive access to these functions, moreover, a number of radial integrals are also implemented in the Dirac program which may help the user to construct transition amplitudes and cross sections as they occur frequently in the theory of ion--atom and ion--photon collisions.Comment: 23 pages, 1 figur

Long-range percolation on the hierarchical lattice

We study long-range percolation on the hierarchical lattice of order $N$, where any edge of length $k$ is present with probability $p_k=1-\exp(-\beta^{-k} \alpha)$, independently of all other edges. For fixed $\beta$, we show that the critical value $\alpha_c(\beta)$ is non-trivial if and only if $N < \beta < N^2$. Furthermore, we show uniqueness of the infinite component and continuity of the percolation probability and of $\alpha_c(\beta)$ as a function of $\beta$. This means that the phase diagram of this model is well understood.Comment: 24 page