From Real Materials to Model Hamiltonians With Density Matrix Downfolding
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From the lightest Hydrogen isotopes up to the recently synthesized Oganesson (Z = 118), it is estimated that as many as about 8,000 atomic nuclei could exist in nature. Most of these nuclei are too short-lived to be occurring on Earth, but they play an essential role in astrophysical events such as supernova explosions or neutron star mergers that are presumed to be at the origin of most heavy elements in the Universe. Understanding the structure, reactions, and decays of nuclei across the entire chart of nuclides is an enormous challenge because of the experimental difficulties in measuring properties of interest in such fleeting objects and the theoretical and computational issues of simulating strongly-interacting quantum many-body systems. Nuclear density functional theory (DFT) is a fully microscopic theoretical framework which has the potential of providing such a quantitatively accurate description of nuclear properties for every nucleus in the chart of nuclides. Thanks to high-performance computing facilities, it has already been successfully applied to predict nuclear masses, global patterns of radioactive decay like β or γ decay, and several aspects of the nuclear fission process such as, e.g., spontaneous fission half-lives. Yet, predictive simulations of nuclear spectroscopy—the low-lying excited states and transitions between them—or of nuclear fission, or the quantification of theoretical uncertainties and their propagation to basic or applied nuclear science applications, would require several orders of magnitude more calculations than currently possible. However, most of this computational effort would be spent into generating a suitable basis of DFT wavefunctions. Such a task could potentially be considerably accelerated by borrowing tools from the field of machine learning and artificial intelligence. In this paper, we review different approaches to applying supervised and unsupervised learning techniques to nuclear DFT.
Numerical calculations of the generation and propagation of the two important fundamental symmetric tidal wave modes - the diurnal mode (1, 1, 1,) and the semidiurnal mode (2, 2, 2) - were performed applying a realistic model thermosphere and taking into account heat conduction and the temporally and spatially varying ion-neutral collision number. Both wave modes are predominantly generated by the solar EUV heat input. It is shown that the latitude structure of the (1, 1, 1)-mode which is identical with the Hough function(1, -1) within the lower non-dissipative atmosphere degenerates into the spherical function P sub 1, 1 at thermospheric heights. The pressure field of this mode constitutes the observed pressure bulge of the thermosphere, the diurnal component of which peaks at 15 h L. T. The electric polarization field of the geomagnetic Sq current generates a significant fraction of this wave mode at F layer heights. This wave component shifts the total horizontal wind system to earlier times by about 1 hour in agreement with ionospheric observations. The latitude structure of the (2, 2, 2) mode is identical with the Hough function (2, 2) within the lower non-dissipative atmosphere. It degenerates to the spherical function P sub 2, 2 at thermospheric heights.
Cytoplasmic rearrangements which follow fertilization were mentioned in normal and inverted eggs. A set of yolk compartments was resolved by cytological analyses of both normally oriented and inverted eggs. Those compartments were characterized by their yolk platelet compositions and movement during egg inversion. It is found that during egg inversion the yolk compartments shift minor cytoplasmic compartments which line the egg cortex. Those yolk mass shifts occurred only after the inverted egg was activated. The direction of shift of the major yolk components, rather than the sperm entrance site, determines the dorsal/ventral polarity of the inverted egg. Among different spawnings the rate of shift varied. Eggs that displayed the fastest rate of shift exhibited the highest frequency of developmental abnormalities during organogenesis. Interpretation of novel observations on cytoplasmic organization provide criticism of some earlier models. A new density compartment model is presented as a coherent way to view the organization of the egg cytoplasm and the development of bilateral symmetry.
Brief progress reports of the Center for Modeling of Turbulence and Transition (CMOTT) research staff from May 1990 to May 1991 are given. The objectives of the CMOTT are to develop, validate, and implement the models for turbulence and boundary layer transition in the practical engineering flows. The flows of interest are three dimensional, incompressible, and compressible flows with chemistry. The schemes being studied include the two-equation and algebraic Reynolds stress models, the full Reynolds stress (or second moment closure) models, the probability density function models, the Renormalization Group Theory (RNG) and Interaction Approximation (DIA), the Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS).
The progress is reported of the Center for Modeling of Turbulence and Transition (CMOTT). The main objective of the CMOTT is to develop, validate and implement the turbulence and transition models for practical engineering flows. The flows of interest are three-dimensional, incompressible and compressible flows with chemical reaction. The research covers two-equation (e.g., k-e) and algebraic Reynolds-stress models, second moment closure models, probability density function (pdf) models, Renormalization Group Theory (RNG), Large Eddy Simulation (LES) and Direct Numerical Simulation (DNS).
The process of predicting the values of maintenance time dependent variable parameters such as mean time between failures (MTBF) over time must be one that will not in turn introduce uncontrolled deviation in the results of the ILS analysis such as life cycle costs, spares calculation, etc. A minor deviation in the values of the maintenance time dependent variable parameters such as MTBF over time will have a significant impact on the logistics resources demands, International Space Station availability and maintenance support costs. There are two types of parameters in the logistics and maintenance world: a. Fixed; b. Variable Fixed parameters, such as cost per man hour, are relatively easy to predict and forecast. These parameters normally follow a linear path and they do not change randomly. However, the variable parameters subject to the study in this report such as MTBF do not follow a linear path and they normally fall within the distribution curves which are discussed in this publication. The very challenging task then becomes the utilization of statistical techniques to accurately forecast the future non-linear time dependent variable arisings and events with a high confidence level. This, in turn, shall translate in tremendous cost savings and improved availability all around.
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Presented by NETL at TMS 2019, 3/19
Presented by NETL at 233rd ECS Meeting, 5/18
Presented by NETL at Materials Science & Technology 2017, 10/17
Presented by NETL at Materials Science & Technology 2018, 10/14
Abstract not provided.
Abstract not provided.
Abstract not provided.
Presented by LRST at the MS&T2020, 11/4