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Editionsanhang
(2011)
In this work, we present theoretical simulations of laser-driven vibrational control of NO adsorbed on a gold surface. Our goal is to tailor laser pulses to selectively excite specific modes and vibrational eigenstates, as well as to favor photodesorption of the adsorbed molecule. To this end, various control schemes and algorithms are applied. For adsorbates at metallic surfaces, the creation of electron hole pairs in the substrate is known to play a dominant role in the transfer of energy from the system to the surroundings. These nonadiabatic couplings are included perturbatively in our reduced density matrix simulations using a generalization of the state-resolved position-dependent anharmonic rate model we recently introduced. An extension of the reduced density matrix is also proposed to provide a sound model for photodesorption in dissipative systems.
In this paper, we perform many-electron dynamics using the time-dependent configuration-interaction method in its reduced density matrix formulation (rho-TDCI). Dissipation is treated implicitly using the Lindblad formalism. To include the effect of ionization on the state-resolved dynamics, we extend a recently introduced heuristic model for ionizing states to the rho-TDCI method, which leads to a reduced density matrix evolution that is not norm-preserving. We apply the new method to the laser-driven excitation of H(2) in a strongly dissipative environment, for which the state-resolve lifetimes are tuned to a few femtoseconds, typical for dynamics of adsorbate at metallic surfaces. Further testing is made on the laser-induced intramolecular charge transfer in a quinone derivative as a model for a molecular switch. A modified scheme to treat ionizing states is proposed to reduce the computational burden associated with the density matrix propagation, and it is thoroughly tested and compared to the results obtained with the former model. The new approach scales favorably (similar to N(2)) with the number of configurations N used to represent the reduced density matrix in the rho-TDCI method, as compared to a N(3) scaling for the model in its original form.
In the present work, ideas for controlling photochemical reactions in dissipative environments using shaped laser pulses are presented. New time-local control algorithms for the stochastic Schrodinger equation are introduced and compared to their reduced density matrix analog. The numerical schemes rely on time-dependent targets for guiding the reaction along a preferred path. The methods are tested on the vibrational control of adsorbates at metallic surfaces and on the ultrafast electron dynamics in a strong dissipative medium. The selective excitation of the specific states is achieved with improved yield when using the new algorithms. Both methods exhibit similar convergence behavior and results compare well with those obtained using local optimal control for the reduced density matrix. The favorable scaling of the methods allows to tackle larger systems and to control photochemical reactions in dissipative media of molecules with many more degrees of freedom.
Efforts to break the link between the school type attended and the qualification awarded are seen an important step in the modernization of Germany's tracked secondary school system. However, it remains disputed whether these efforts have reduced social disparities or in fact increased them. This study examined the transition from lower secondary education in academic- and intermediate-track schools to upper secondary education in general and vocational gymnasium schools in the state of Baden-Wurttemberg. When indicators of parental social background and school-leaving qualifications were controlled, the opening of upper secondary education was found to be associated with a decrease in the social selectivity of upper secondary education for intermediate-track students. At the same time, for those intermediate-track students who were entitled to enter upper secondary education, social background had predictive effects on the transition decision; however, the overall size of these effects was low.
One of the key challenges in the context of local site effect studies is the determination of frequencies where the shakeability of the ground is enhanced. In this context, the H/V technique has become increasingly popular and peak frequencies of H/V spectral ratio are sometimes interpreted as resonance frequencies of the transmission response. In the present study, assuming that Rayleigh surface wave is dominant in H/V spectral ratio, we analyse theoretically under which conditions this may be justified and when not. We focus on 'layer over half-space' models which, although seemingly simple, capture many aspects of local site effects in real sedimentary structures. Our starting point is the ellipticity of Rayleigh waves. We use the exact formula of the H/V-ratio presented by Malischewsky & Scherbaum (2004) to investigate the main characteristics of peak and trough frequencies. We present a simple formula illustrating if and where H/V-ratio curves have sharp peaks in dependence of model parameters. In addition, we have constructed a map, which demonstrates the relation between the H/V-peak frequency and the peak frequency of the transmission response in the domain of the layer's Poisson ratio and the impedance contrast. Finally, we have derived maps showing the relationship between the H/V-peak and trough frequency and key parameters of the model such as impedance contrast. These maps are seen as diagnostic tools, which can help to guide the interpretation of H/V spectral ratio diagrams in the context of site effect studies.
The Great Nebula in Carina provides an exceptional view into the violent massive star formation and feedback that typifies giant H II regions and starburst galaxies. We have mapped the Carina star-forming complex in X-rays, using archival Chandra data and a mosaic of 20 new 60 ks pointings using the Chandra X-ray Observatory's Advanced CCD Imaging Spectrometer, as a testbed for understanding recent and ongoing star formation and to probe Carina's regions of bright diffuse X-ray emission. This study has yielded a catalog of properties of > 14,000 X-ray point sources;> 9800 of them have multiwavelength counterparts. Using Chandra's unsurpassed X-ray spatial resolution, we have separated these point sources from the extensive, spatially-complex diffuse emission that pervades the region; X-ray properties of this diffuse emission suggest that it traces feedback from Carina's massive stars. In this introductory paper, we motivate the survey design, describe the Chandra observations, and present some simple results, providing a foundation for the 15 papers that follow in this special issue and that present detailed catalogs, methods, and science results.