Improved convergence of scattering calculations in the oscillator representation

The Schr\"odinger equation for two and tree-body problems is solved for scattering states in a hybrid representation where solutions are expanded in the eigenstates of the harmonic oscillator in the interaction region and on a finite difference grid in the near-- and far--field. The two representations are coupled through a high--order asymptotic formula that takes into account the function values and the third derivative in the classical turning points. For various examples the convergence is analyzed for various physics problems that use an expansion in a large number of oscillator states. The results show significant improvement over the JM-ECS method [Bidasyuk et al, Phys. Rev. C 82, 064603 (2010)]

Precise response functions in all-electron methods: Application to the optimized-effective-potential approach

The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling, Phys. Rev. B 83, 045105 (2011)] we showed that uneconomically large basis sets were required to obtain a smooth local potential without spurious oscillations within the full-potential linearized augmented-plane-wave method (FLAPW). This could be attributed to the slow convergence behavior of the density response function. In this paper, we derive an incomplete-basis-set correction for the response, which consists of two terms: (1) a correction that is formally similar to the Pulay correction in atomic-force calculations and (2) a numerically more important basis response term originating from the potential dependence of the basis functions. The basis response term is constructed from the solutions of radial Sternheimer equations in the muffin-tin spheres. With these corrections the local potential converges at much smaller basis sets, at much fewer states, and its construction becomes numerically very stable. We analyze the improvements for rock-salt ScN and report results for BN, AlN, and GaN, as well as the perovskites CaTiO3, SrTiO3, and BaTiO3. The incomplete-basis-set correction can be applied to other electronic-structure methods with potential-dependent basis sets and opens the perspective to investigate a broad spectrum of problems in theoretical solid-state physics that involve response functions.Comment: 17 pages, 7 figures, 3 table

Limitations of the Standard Gravitational Perfect Fluid Paradigm

We show that the standard perfect fluid paradigm is not necessarily a valid description of a curved space steady state gravitational source. Simply by virtue of not being flat, curved space geometries have to possess intrinsic length scales, and such length scales can affect the fluid structure. For modes of wavelength of order or greater than such scales eikonalized geometrical optics cannot apply and rays are not geodesic. Covariantizing thus entails not only the replacing of flat space functions by covariant ones, but also the introduction of intrinsic scales that were absent in flat space. In principle it is thus unreliable to construct the curved space energy-momentum tensor as the covariant generalization of a geodesic-based flat spacetime energy-momentum tensor. By constructing the partition function as an incoherent average over a complete set of modes of a scalar field propagating in a curved space background, we show that for the specific case of a static, spherically symmetric geometry, the steady state energy-momentum tensor that ensues will in general be of the form $T_{\mu\nu}=(\rho+p)U_{\mu}U_{\nu}+pg_{\mu\nu}+\pi_{\mu\nu}$ where the anisotropic $\pi_{\mu\nu}$ is a symmetric, traceless rank two tensor which obeys $U^{\mu}\pi_{\mu\nu}=0$. Such a $\pi_{\mu\nu}$ type term is absent for an incoherently averaged steady state fluid in a spacetime where there are no intrinsic length scales, and in principle would thus be missed in a covariantizing of a flat spacetime $T_{\mu\nu}$. While the significance of such $\pi_{\mu\nu}$ type terms would need to be evaluated on a case by case basis, through the use of kinetic theory we reassuringly find that the effect of such $\pi_{\mu\nu}$ type terms is small for weak gravity stars where perfect fluid sources are commonly used.Comment: Final version to appear in General Relativity and Gravitation (the final publication is available at http://www.springerlink.com). 29 pages, 1 figur

A Finite Element Computation of the Gravitational Radiation emitted by a Point-like object orbiting a Non-rotating Black Hole

The description of extreme-mass-ratio binary systems in the inspiral phase is a challenging problem in gravitational wave physics with significant relevance for the space interferometer LISA. The main difficulty lies in the evaluation of the effects of the small body's gravitational field on itself. To that end, an accurate computation of the perturbations produced by the small body with respect the background geometry of the large object, a massive black hole, is required. In this paper we present a new computational approach based on Finite Element Methods to solve the master equations describing perturbations of non-rotating black holes due to an orbiting point-like object. The numerical computations are carried out in the time domain by using evolution algorithms for wave-type equations. We show the accuracy of the method by comparing our calculations with previous results in the literature. Finally, we discuss the relevance of this method for achieving accurate descriptions of extreme-mass-ratio binaries.Comment: RevTeX 4. 18 pages, 8 figure

Breakup of the aligned H2_2 molecule by xuv laser pulses: A time-dependent treatment in prolate spheroidal coordinates

We have carried out calculations of the triple-differential cross section for one-photon double ionization of molecular hydrogen for a central photon energy of $75$~eV, using a fully {\it ab initio}, nonperturbative approach to solve the time-dependent \Schro equation in prolate spheroidal coordinates. The spatial coordinates $\xi$ and $\eta$ are discretized in a finite-element discrete-variable representation. The wave packet of the laser-driven two-electron system is propagated in time through an effective short iterative Lanczos method to simulate the double ionization of the hydrogen molecule. For both symmetric and asymmetric energy sharing, the present results agree to a satisfactory level with most earlier predictions for the absolute magnitude and the shape of the angular distributions. A notable exception, however, concerns the predictions of the recent time-independent calculations based on the exterior complex scaling method in prolate spheroidal coordinates [Phys.~Rev.~A~{\bf 82}, 023423 (2010)]. Extensive tests of the numerical implementation were performed, including the effect of truncating the Neumann expansion for the dielectronic interaction on the description of the initial bound state and the predicted cross sections. We observe that the dominant escape mode of the two photoelectrons dramatically depends upon the energy sharing. In the parallel geometry, when the ejected electrons are collected along the direction of the laser polarization axis, back-to-back escape is the dominant channel for strongly asymmetric energy sharing, while it is completely forbidden if the two electrons share the excess energy equally.Comment: 17 pages, 9 figure