4,706 research outputs found

    Theory of x-ray scattering from laser-driven electronic systems

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    We describe, within the framework of quantum electrodynamics, an interaction between a non-resonant hard x-ray pulse and an electronic system in the presence of a temporally periodic laser field driving electron dynamics in this system. We apply Floquet theory to describe the laser-driven electronic system, and then obtain the scattering probability of an arbitrary nonresonant x-ray pulse from such a system employing the density-matrix formalism. We show that the scattering probability can be connected to the time-dependent electron density of the driven electronic system only under certain conditions, in particular, if the bandwidth of the probe x-ray pulse is sufficiently narrow to spectroscopically resolve transitions to different final states. A special focus is laid on application of the theory to laser-driven crystals in a strongly nonperturbative regime. We show how the time-dependent electron density of a crystal can be reconstructed from energy-resolved scattering patterns. This is illustrated by a calculation of a diffraction signal from a driven MgO crystal.Comment: accepted to Phys Rev

    To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals

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    Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that nonlocal correlations contribute substantially to the water-metal bond and that this is an important factor in governing the relative stabilities of wetting layers and 3D bulk ice. Because of the greater polarizability of the substrate metal atoms, nonlocal correlations between water and the metal exceed those between water molecules within ice. This sheds light on a long-standing problem, wherein common density functional theory exchange-correlation functionals incorrectly predict that none of the low temperature experimentally characterized icelike wetting layers are thermodynamically stable

    Absolute frequency measurement of the 7s2^2 1^1S0_0 - 7s7p 1^{1}P1_1 transition in 225^{225}Ra

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    Transition frequencies were determined for transitions in Ra in an atomic beam and for reference lines in Te2_2 molecules in a vapor cell. The absolute frequencies were calibrated against a GPS stabilized Rb-clock by means of an optical frequency comb. The 7s^2\,^1S0_0(F = 1/2)-7s7p\,^1P1_1(F = 3/2) transition in 225^{225}Ra was determined to be 621042124(2)621\,042\,124(2)\,MHz. The measurements provide input for designing efficient and robust laser cooling of Ra atoms in preparation of a search for a permanent electric dipole moment in Ra isotopes.Comment: Accepted for publication in the rapid communication of Physical review

    An integrated water balance model for assessing water scarcity in a data-sparse interfluve in Eastern India

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    The objective of this study is to measure the balance of water demand versus water resource availability in an interfluve of West Bengal, India to support water resource planning, particularly of inter-basin transfers. Surface water availability was modelled using the Soil Conservation Service Curve Number (SCS-CN) model, whilst groundwater availability was modelled based on water level fluctuations and the rainfall infiltration method. Water use was modelled separately for the agricultural, industrial, and domestic sectors using a predominantly normative approach and water use to availability ratios calculated for different administrative areas within the interfluve. Overall, the approach suggested that the interfluve receives 327×106m3year?1 of excess water after satisfying these sectoral demands, but that the eastern part of the study area is in deficit. However, a sensitivity analysis carried on the approach to several assumptions in the model suggested changed circumstances would produce surplus/deficit ranging from -215×106m3year?1 to 435 ×106m3year?1 . The approach could have potential for localised water balance modelling in other Indian catchment

    On how good DFT exchange-correlation functionals are for H bonds in small water clusters: Benchmarks approaching the complete basis set limit

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    The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Moeller Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the non-hybrid GGA functionals mPWLYP and PBE1W perform the best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.Comment: 9 pages including 4 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

    Self-Organized Dynamical Equilibrium in the Corrosion of Random Solids

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    Self-organized criticality is characterized by power law correlations in the non-equilibrium steady state of externally driven systems. A dynamical system proposed here self-organizes itself to a critical state with no characteristic size at ``dynamical equilibrium''. The system is a random solid in contact with an aqueous solution and the dynamics is the chemical reaction of corrosion or dissolution of the solid in the solution. The initial difference in chemical potential at the solid-liquid interface provides the driving force. During time evolution, the system undergoes two transitions, roughening and anti-percolation. Finally, the system evolves to a dynamical equilibrium state characterized by constant chemical potential and average cluster size. The cluster size distribution exhibits power law at the final equilibrium state.Comment: 11 pages, 5 figure