Artificial time integration

Many recent algorithmic approaches involve the construction of a differential equation model for computational purposes, typically by introducing an artificial time variable. The actual computational model involves a discretization of the now time-dependent differential system, usually employing forward Euler. The resulting dynamics of such an algorithm is then a discrete dynamics, and it is expected to be “close enough” to the dynamics of the continuous system (which is typically easier to analyze) provided that small – hence many – time steps, or iterations, are taken. Indeed, recent papers in inverse problems and image processing routinely report results requiring thousands of iterations to converge. This makes one wonder if and how the computational modeling process can be improved to better reflect the actual properties sought. In this article we elaborate on several problem instances that illustrate the above observations. Algorithms may often lend themselves to a dual interpretation, in terms of a simply discretized differential equation with artificial time and in terms of a simple optimization algorithm; such a dual interpretation can be advantageous. We show how a broader computational modeling approach may possibly lead to algorithms with improved efficiency. AMS subject classification (2000)  65L05, 65M32, 65N21, 65N22, 65D18     

Magnetic anisotropy of textured CrO2 thin films investigated by X-ray magnetic circular dichroism

Highly a-axis-textured CrO₂ films have been deposited on Al₂O₃ (0001) substrates by chemical vapor deposition. CrO₂ has been found to have highly a-axis (010)-oriented columnar growth on a Cr₂O₃ (0001) initial layer. The six-fold surface symmetry of the Cr₂O₃ initial layer leads to three equivalent in-plane orientations of the a-axis-oriented CrO₂ unit cell. We report Cr L_2,3 X-ray magnetic circular dichroism data along the surface normal and at 60° off-normal sample orientation. For a 60° sample alignment, a strong increase of the projected orbital moment could be observed for unoccupied majority t_2g states using moment analysis. Therefore, the c axis is identified as the intrinsic magnetic easy axis of CrO₂. In addition, a small spin moment and a very strong magnetic dipole term T_z have been found. Received: 8 January 2002 / Accepted: 8 January 2002     

Tracing Possible Structural Asymmetry of Silica Gel Used for Precoating Thin-Layer Chromatography Plates

JPC – Journal of Planar Chromatography – Modern TLC - We have previously described unexpected two-dimensionality in the thin-layer chromatographic separation of pairs of enantiomers of...     

Study of the pore size distribution and fractal dimension of HNO3-treated activated carbons

In the present work, the effect of the oxidizing treatment with nitric acid on three activated carbon samples has been studied. The influence of the acid treatment on the surface groups of the different samples has been investigated by means of FT-IR spectroscopy. The pore size distributions of the different samples were determined by means of the HK and DFT methods. The HK method points out a moderate increment of the microporosity due to the action of the nitric acid, whereas the DFT method shows an increase in the microporosity range above 17 Å. Finally, the values of the fractal dimension reveal that the treatment of the samples with nitric acid leads to chemical reactions of a limited extent.     

Ultrashort-pulse dual-wavelength source for digital holographic two-wavelength contouring

Digital holographic shape measurements using femtosecond laser pulses are reported. For contouring of very fast moving objects, the simultaneous generation of at least two spectrally separated ultrashort pulses is required. To deliver this particular spectral signature at high pulse energies, a chirped-pulse Ti:sapphire laser amplifier was modified to emit two spectrally separated pulses with energies above 1 μJ each. The wavelength separation of these pulses was adjustable within the 50 nm gain bandwidth, cutting out two distinct wavelength peaks by a variable double-slit assembly in a prism sequence. A Michelson-type interferometer was employed to perform the two-wavelength contouring. The phases of the holograms and the phase differences are calculated numerically, which allow us to deduce the contour lines of the topology of the object. The suitability of the light source for digital holography is demonstrated with contouring of stationary objects and the potential for high-speed applications is indicated. PACS 42.40.-i; 42.60.By     

Dirac constraint analysis and symplectic structure of anti-self-dual Yang-Mills equations

We present the explicit form of the symplectic structure of anti-self-dual Yang-Mills (ASDYM) equations in Yang’s J- and K-gauges in order to establish the bi-Hamiltonian structure of this completely integrable system. Dirac’s theory of constraints is applied to the degenerate Lagrangians that yield the ASDYM equations. The constraints are second class as in the case of all completely integrable systems which stands in sharp contrast to the situation in full Yang-Mills theory. We construct the Dirac brackets and the symplectic 2-forms for both J- and K-gauges. The covariant symplectic structure of ASDYM equations is obtained using the Witten-Zuckerman formalism. We show that the appropriate component of the Witten-Zuckerman closed and conserved 2-form vector density reduces to the symplectic 2-form obtained from Dirac’s theory. Finally, we present the Bäcklund transformation between the J- and K-gauges in order to apply Magri’s theorem to the respective two Hamiltonian structures.     

A Smplified Method for the Computation of Correlation Effects on the Band Structure of Semiconductors

We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle picture we compute first the relaxation and polarization effects around an electron set into a conduction-band Wannier orbital. This is done by allowing the valence orbitals to relax within a self-consistent field (SCF) calculation. The diagonal matrix element of the Hamiltonian leads to a shift of the center of gravity of the conduction band while the off-diagonal matrix elements result in a small reduction of the conduction-electron bandwidth. This calculation is supplemented by the computation of the loss of ground-state correlations due to the blocked Wannier orbital into which the added electron has been placed. The same procedure applies to the removal of an electron, i.e., to the valence bands. But the latter have been calculated previously in some detail and previous results are used to estimate the energy gap in the two materials. The numerical data reported here show that the methods works, in principle, but that some extension of the scheme is also necessary to obtain fully satisfactory results.Dedicated to J.-P. Malrieu on the occasion of his 60th birthday