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  • 1
    Publication Date: 2023-01-25
    Description: We describe the ocean general circulation model Icosahedral Nonhydrostatic Weather and Climate Model (ICON‐O) of the Max Planck Institute for Meteorology, which forms the ocean‐sea ice component of the Earth system model ICON‐ESM. ICON‐O relies on innovative structure‐preserving finite volume numerics. We demonstrate the fundamental ability of ICON‐O to simulate key features of global ocean dynamics at both uniform and non‐uniform resolution. Two experiments are analyzed and compared with observations, one with a nearly uniform and eddy‐rich resolution of ∼10 km and another with a telescoping configuration whose resolution varies smoothly from globally ∼80 to ∼10 km in a focal region in the North Atlantic. Our results show first, that ICON‐O on the nearly uniform grid simulates an ocean circulation that compares well with observations and second, that ICON‐O in its telescope configuration is capable of reproducing the dynamics in the focal region over decadal time scales at a fraction of the computational cost of the uniform‐grid simulation. The telescopic technique offers an alternative to the established regionalization approaches. It can be used either to resolve local circulation more accurately or to represent local scales that cannot be simulated globally while remaining within a global modeling framework.
    Description: Plain Language Summary: Icosahedral Nonhydrostatic Weather and Climate Model (ICON‐O) is a global ocean general circulation model that works on unstructured grids. It rests on novel numerical techniques that belong to the class of structure‐preserving finite Volume methods. Unstructured grids allow on the one hand a uniform coverage of the sphere without resolution clustering, and on the other hand they provide the freedom to intentionally cluster grid points in some region of interest. In this work we run ICON‐O on an uniform grid of approximately 10 km resolution and on a grid with four times less degrees of freedom that is stretched such that in the resulting telescoping grid within the North Atlantic the two resolutions are similar, while outside the focal area the grid approaches smoothly ∼80 km resolution. By comparison with observations and reanalysis data we show first, that the simulation on the uniform 10 km grid provides a decent mesoscale eddy rich simulation and second, that the telescoping grid is able to reproduce the mesoscale rich circulation locally in the North Atlantic and on decadal time scales. This telescoping technique of unstructured grids opens new research directions.
    Description: Key Points: We describe Icosahedral Nonhydrostatic Weather and Climate Model (ICON‐O) the ocean component of ICON‐ESM 1.0, based on the ICON modeling framework. ICON‐O is analyzed in a globally mesoscale‐rich simulation and in a telescoping configuration. In telescoping configuration ICON‐O reproduces locally the eddy dynamics with less computational costs than the uniform configuration.
    Description: https://swiftbrowser.dkrz.de/public/dkrz_07387162e5cd4c81b1376bd7c648bb60/kornetal2021
    Description: https://mpimet.mpg.de/en/science/modeling-with-icon/code-availability
    Keywords: ddc:551.46 ; ocean modeling ; ocean dynamics ; unstructured grid modeling ; local refinement ; structure preservation numerics
    Language: English
    Type: doc-type:article
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  • 2
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 112 (1990), S. 94-102 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 5076-5088 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Inner-valence ionized states of weakly bound systems like van der Waals clusters can efficiently decay by electron emission. The mechanism of the decay, which does not occur in the isolated monomer units constituting the clusters has recently been shown to be of intermolecular/interatomic nature. This intermolecular/interatomic Coulombic decay (ICD) mechanism prevails in many systems ranging from hydrogen-bonded molecular clusters to atomic rare gas clusters. In the present paper we extend our previous studies to weakly bound heteroclusters built up of monomer units of largely differing energetics. It is shown that, as soon as the double ionization potential of a monomer unit is lower in energy than the ionization potential of the initially created inner-valence vacancy on a neighboring monomer unit, an additional electronic decay process can take place. In contrast to the ICD mechanism, which involves an efficient energy transfer between the monomer units, this second process is essentially based on an electron transfer process. It is therefore termed electron-transfer mediated decay (ETMD). We have analyzed the mechanisms of the electronic decay processes taking place following inner-valence ionization in weakly bound heteroclusters in an exemplary study of the NeAr dimer. The involved electronic states have been calculated using ab initio Green's function techniques. The lifetime of the inner-valence Ne(2s−1)Ar vacancy has been estimated and partitioned according to the contributions of the two decay channels based on a perturbation-theoretical description of the decay process. As a result, the lifetime of the inner-valence resonance state is estimated to be of the order of 10–100 fs, the specific value strongly depending on the internuclear separation of the monomers. The ICD process is shown to be by far the dominant decay channel at distances corresponding to bound states of the dimer. With decreasing internuclear separation the ratio of the ETMD and ICD decay widths quickly increases over several orders of magnitude. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 6853-6861 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Calculating electronic resonance states in molecules is a serious challenge to theory, because the treatment of both the scattering and the many-electron problem is a formidable task. A very promising approach, known as CAP/CI, consists of the combination of a complex absorbing potential with the method of configuration interaction. In this paper we propose the combination of three distinct computational techniques in order to boost the performance of CAP/CI. A complex absorbing potential that can be adjusted flexibly to the geometry of the molecular scattering target is presented and its representation in a Gaussian basis set is discussed. To handle the large-scale complex symmetric eigenvalue problem arising in CAP/CI, a subspace projection method is employed and its validity is shown. We advocate the use of parallel filter diagonalization for calculating the eigenvectors required in the projection step. The proposed techniques are applied to determine the lifetime of an autoionizing, inner-valence excited state of Ne2+. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 498-500 
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Thermus flavus 5S rRNA with a molecular weight of about 40 kDa was modified at the 5′ and 3′ ends. Crystals were obtained under earth and microgravity conditions. The best crystals were obtained during NASA space mission STS 94. For the first time, it was possible to collect a complete data set from 5S rRNA crystals to 7.8 Å resolution and to assign the space group as R32, with unit-cell parameters a = b = 110.3, c = 387.6 Å, α = β = 90, γ = 120°.
    Type of Medium: Electronic Resource
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  • 6
    ISSN: 1399-0047
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Crystals of domain A of Thermus flavus 5S rRNA have been obtained. The space group was found to be P43 with unit-cell dimensions a = b = 30.10 and c = 86.80 Å. Data to 2.3 Å have been recorded and solution of the structure is currently underway by means of molecular-replacement techniques.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Amsterdam : Elsevier
    Biochimica et Biophysica Acta (BBA)/Gene Structure and Expression 1087 (1990), S. 68-72 
    ISSN: 0167-4781
    Keywords: (Lupin) ; (Wheat germ) ; RNA structure ; Ribonuclease H ; Synthetic oligodeoxyribonucleotide ; rRNA, 5S
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Biology , Chemistry and Pharmacology , Medicine , Physics
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 5623-5646 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Advances in the time propagation of multidimensional wave packets are exploited to present the A-band photodissociation dynamics of methyl iodide for five active vibrational modes on the three relevant excited ab initio potential surfaces. The five modes considered represent all of the experimentally observed dynamical activity. The only modes neglected are the asymmetric C–H stretch and the asymmetric deformation of the methyl group. The kinetic energy operator corresponding to these five degrees of freedom is derived. The fully quantum mechanical calculation was implemented upon grids using 2880 distinct time-dependent configurations, determined by the multiconfigurational time-dependent Hartree algorithm, for each electronic state. All of the currently known experimental results regarding the umbrella vibration, symmetric C–H stretching vibration, perpendicular rotation, and parallel rotation of the photodissociated methyl radical fragment are well reproduced. The full wavelength dependence of all of these quantities is determined. The wavelength dependence of the energy deposited into translational, vibrational, and rotational motion is also given. The time evolution of the modes is presented in the context of correlated motion and its effect upon the dissociative process. Many of the details of the dynamics inherent to the conically intersecting nature of the excited surfaces is delineated. In particular it is shown that the Jahn–Teller distortion of the 1Q1 state is irrelevant in contributing to the perpendicular character of resonance Raman depolarization ratios. Results are compared and contrasted to previous calculations employing the collinear pseudotriatomic model with optimized empirical surfaces or the bent pseudotriatomic model with the same ab initio surfaces.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 3578-3588 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Various approximations are used currently to evaluate the static part Σ(∞) of the self-energy or optical potential in molecular Green's function calculations. Since its expansion is ruled out by the linked-cluster theorem, one generally assumes a size-intensive behavior of Σ(∞) in the thermodynamic limit of an infinite system. A detailed analysis of this size-dependence property is conducted using the formulation of crystalline orbitals (CO) for stereoregular polymers. In spite of the linked-cluster theorem, this study provides evidence for a logarithmic divergence with respect to the size of a chain for some forms of Σ(∞), computed with common approximation schemes. This is the direct outcome of the long-range character of the Coulombic interaction and can be related to a violation in the number of particles within the system. A proper size-intensive behavior implies an exact cancellation of the logarithmically divergent behavior of antigraphs. The conclusions drawn from CO analysis are confirmed by numerical tests on model oligomer systems. © 1995 American Institute of Physics.
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  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 7583-7596 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The x-ray photoionization spectra of large saturated hydrocarbons have been investigated by means of one-particle Green's function calculations. These spectra saturate overall rather quickly to their asymptotic form with increasing system size. The results obtained indicate a severe breakdown of the molecular orbital picture of ionization above a binding energy threshold of about 23 eV, for n-alkane chains ranging from n-propane to n-nonane, or cycloalkane compounds such as cyclobutane, cyclopentane, and cyclohexane. In spite of the fast multiplication of satellite solutions, shake-up lines remain confined above that threshold, as a result of the delocalization properties of one-electron canonical states. The ring closure is shown to emphasize the dispersion of photoionization intensity into satellites. Conformational changes, on the other hand, have only marginal effects on the convoluted correlation bands. © 1996 American Institute of Physics.
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