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At least 631 records · Page 35

Real-time time-dependent density functional theory in Quantum Espresso and related codes

A set of subroutines that interact with an existing computer program, Quantum Espresso (QE), that takes a set of electronic orbitals from QE and propagates them forward in time in response to a number of perturbations. These perturbations include the motion of ions and a wide spectrum of applied electromagnetic fields (e.g., static magnetic fields, slowly-varying electric fields, x-rays, etc.). From the time evolution of the electronic orbitals comes time-varying values of physical observables like the electronic charge and current densities and atomic forces. These are further post-processed to yield properties of interest like stopping powers, conductivities, and the dynamic structure factor. The electronic orbitals are described in a plane wave basis and the equations of motion are carried out using a unitary or approximately unitary time propagation algorithm. Related work will include subroutines for interfacing this capability, as well as others that already exist within QE, with a fork of QE that is more extensible and modular.SAND2019-12611 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Baczewski, Andrew↗

Time-dependent Navier-Stokes computations of separated flows over airfoils

The application of both a central-difference and an upwind implicit approximate factorization Navier-Stokes algorithm to highly separated flow is described. Using the thin-layer approximation, both algorithms are employed to solve the low Reynolds number laminar flow around a circular cylinder with periodic shedding. Results agree with experimental Strouhal numbers to within about 10 percent. A grid refinement study is conducted using the upwind code for both the thin-layer and complete Navier-Stokes approximations. The circular cylinder solution is shown to be highly dependent upon both grid density outward from the body and grid extent. Finally, the thin-layer central-difference code is used to predict the time-accurate unsteady flow about two stalled airfoils. The NACA 0012 airfoil turbulent solutions are periodic with Strouhal numbers of about 0.1; a strong vortex is periodically shed from the leading edge. The LS(1)-0417 airfoil turbulent solution shows a high frequency oscillatory trailing edge separation. The 20 degree NACA 0012 airfoil solution is massively separated, but shows no evidence of periodicity.

Rumsey, C. L.↗

Modeling and Correcting the Time-Dependent ACS PSF

The ability to accurately measure the shapes of faint objects in images taken with the Advanced Camera for Surveys (ACS) on the Hubble Space Telescope (HST) depends upon detailed knowledge of the Point Spread Function (PSF). We show that thermal fluctuations cause the PSF of the ACS Wide Field Camera (WFC) to vary over time. We describe a modified version of the TinyTim PSF modeling software to create artificial grids of stars across the ACS field of view at a range of telescope focus values. These models closely resemble the stars in real ACS images. Using 10 bright stars in a real image, we have been able to measure HST s apparent focus at the time of the exposure. TinyTim can then be used to model the PSF at any position on the ACS field of view. This obviates the need for images of dense stellar fields at different focus values, or interpolation between the few observed stars. We show that residual differences between our TinyTim models and real data are likely due to the effects of Charge Transfer Efficiency (CTE) degradation. Furthermore, we discuss stochastic noise that is added to the shape of point sources when distortion is removed, and we present MultiDrizzle parameters that are optimal for weak lensing science. Specifically, we find that reducing the MultiDrizzle output pixel scale and choosing a Gaussian kernel significantly stabilizes the resulting PSF after image combination, while still eliminating cosmic rays/bad pixels, and correcting the large geometric distortion in the ACS. We discuss future plans, which include more detailed study of the effects of CTE degradation on object shapes and releasing our TinyTim models to the astronomical community.

Rhodes, Jason↗

Time-dependent outgassing and impurities in the NASA Lewis Bumpy Torus

In the investigation about 1000 mass spectra were taken with the aid of a quadrupole mass filter. Attention was given to the determination of the densities of impurities as functions of time during operation. Studies of (almost) steady-state spectra were conducted. Analyses of the gas released when cold surfaces were allowed to warm up were also carried out. The results of the investigation suggest that the outgassing is diffusion-controlled.

Persson, H.↗

Solution of the equation of heat conduction with time dependent sources: Programmed application to planetary thermal history

A computer program (Program SPHERE) solving the inhomogeneous equation of heat conduction with radiation boundary condition on a thermally homogeneous sphere is described. The source terms are taken to be exponential functions of the time. Thermal properties are independent of temperature. The solutions are appropriate to studying certain classes of planetary thermal history. Special application to the moon is discussed.

Conel, J. E.↗

Second-order numerical solution of time-dependent, first-order hyperbolic equations

A finite difference scheme is developed to find an approximate solution of two similar hyperbolic equations, namely a first-order plane wave and spherical wave problem. Finite difference approximations are made for both the space and time derivatives. The result is a conditionally stable equation yielding an exact solution when the Courant number is set to one.

Shah, Patricia L.↗

Is there an exact magnetic moment for charged particle motion in a time-dependent, homogeneous magnetic field?

The non-perturbative guiding-centre model provides an exact alternative to full-orbit simulations of charged particle dynamics in situations where traditional guiding-centre theory may fail. We demonstrate that the charged particle motion in a homogeneous, time-varying magnetic field is a solvable example of the non-perturbative guiding-centre model. This entails showing that the exact magnetic moment of Qin and Davidson can be constructed to be asymptotic to the adiabatic invariant series of Kruskal. In contrast to the perturbative invariant, the exact invariant contains information about parametric resonances. These resonances destroy the conservation of the usual magnetic moment over very long times. This refutes some previous claims about the all-time invariance of the magnetic moment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Response of small amplitude slosh to time-dependent effective gravity

Small amplitude, linearized wave theory is used to derive a differential equation for the sloshing wave height under conditions in which a sloshing liquid drains out of a tank of circular but variable cross sectional area, allowing for changes of effective gravity with time. A few illustrative examples are given in which analytical results can be displayed and interpreted. Numerical integrations are presented for various examples of interest with respect to slosh behavior in the bottom dome of the Space Shuttle External Tank during thrust termination, particularly as this bears on scavenging of cryogens.

Traugott, S. C.↗

Theoretical determination of chemical rate constants using novel time-dependent methods

The work completed within the grant period 10/1/91 through 12/31/93 falls primarily in the area of reaction dynamics using both quantum and classical mechanical methodologies. Essentially four projects have been completed and have been or are in preparation of being published. The majority of time was spent in the determination of reaction rate coefficients in the area of hydrocarbon fuel combustion reactions which are relevant to NASA's High Speed Research Program (HSRP). These reaction coefficients are important in the design of novel jet engines with low NOx emissions, which through a series of catalytic reactions contribute to the deterioration of the earth's ozone layer. A second area of research studied concerned the control of chemical reactivity using ultrashort (femtosecond) laser pulses. Recent advances in pulsed-laser technologies have opened up a vast new field to be investigated both experimentally and theoretically. The photodissociation of molecules adsorbed on surfaces using novel time-independent quantum mechanical methods was a third project. And finally, using state-of-the-art, high level ab initio electronic structure methods in conjunction with accurate quantum dynamical methods, the rovibrational energy levels of a triatomic molecule with two nonhydrogen atoms (HCN) were calculated to unprecedented levels of agreement between theory and experiment.

Dateo, Christopher E.↗

A time-dependent ice sheet model - Preliminary results

A numerical model of ice sheet flow is developed, and preliminary results are described. This model includes vertical resolution of temperature, stress, and strain rate which represents a considerable improvement over previous vertically averaged ice sheet models. The model follows the flow of ice along a flow line within an ice sheet drainage basin. Longitudinal stresses and basal sliding are included. Basal sliding is dependent on the base shear stress and a specified distribution of basal water pressure. The numerical methods used to solve the coupled set of stress and velocity equations for the static and time-evolutionary cases are discussed. A steady state profile simulating an ice stream is calculated for a particular set of input parameters, and changes in the profile are examined for different choices of parameters. Preliminary studies of response behavior are completed using a simplified ice sheet geometry with a fixed terminus or grounding line. The results of these studies illustrate ice sheet thinning in response to a lowered sea level or to a reduction in the extent of ice rises (or pinning points) within ice shelves.

Bindschadler, R. A.↗

Time-dependent viscous incompressible Navier-Stokes equations - The finite difference Galerkin formulation and streamfunction algorithms

Numerical techniques are developed to solve the Navier-Stokes equations for unsteady incompressible flow. The extension of the finite-difference Galerkin (FDG) method of Stephens et al. (1984) to the continuous-time case in two or three space dimensions is explained, and the numerical implementation of the method is discussed with particular attention to the staggered-MAC-grid primitive-variable discretization, the application of discrete mass balance to avoid problems inherent in FDG schemes, the direct interpretation of the FDG expansion variables as a discrete streamfunction, and a mass-balance approach to two-dimensional problems with throughflow or obstacles. Numerical results are presented graphically for the evolution of asymptotic steady flow in a driven cavity at Reynolds number 400, 1000, or 3200; good agreement with published experimental data is demonstrated, with accurate predictions of secondary-vortex formation from wall bubble recirculations at Reynolds number 1000.

Goodrich, John W.↗

Time-dependent perturbation of a two-state quantum system by a sinusoidal field

Different methods for solving the 'two-level problem' are discussed, namely, the problem of what happens to a material system having only two nondegenerate energy levels when it is perturbed by an electromagnetic field that varies with time in a monochromatic sinusoidal fashion. The various methods discussed include: (1) the Sen Gupta technique using nondegenerate Rayleigh-Schroedinger perturbation theory, (2) the Salwen-Winter-Shirley partitioning perturbation technique, (3) the Shirley and series degenerate Rayleigh-Schroedinger expansion, (4) the degenerate Rayleigh-Schroedinger technique for considering high frequency fields, and (5) the singular perturbation expansion technique.

Dion, D. R.↗

Time-dependent signals of new physics at the LHC

The Large Hadron Collider (LHC) is sensitive to signals of beyond the Standard Model physics through a variety of channels including missing energy and resonance searches. In most searches, the new physics and the Standard Model backgrounds are assumed to be invariant in time, up to systematic effects from the experiment. However, new physics with a time variation would provide an additional handle to separate signal from background. Such a time variation may come from ultralight dark matter coupling to an oscillating background field. In this paper, we consider an interaction of dark matter with quarks and an additional heavy particle, and show that the sensitivity of a search that uses timing information at the LHC can be up to a factor of two stronger compared to one that does not use time information.

Fieg, Max H. [Fermilab] (ORCID:0000000270276921)↗

Time dependent shear stress and temperature distribution over an insulated flat plate moving at hypersonic speed.

The laminar two-dimensional flow over a stepwise accelerated flat plate moving with hypersonic speed at zero angle of attack is analysed. The governing equations in the self-similar form are linearized and solved numerically for small times. The solutions obtained are the deviations of the velocity and the temperature profiles from those of steady state. The presented results may be used to find the first order boundary layer induced pressure on the plate.

Rodkiewicz, C. M.↗

Finite element computation of a viscous compressible free shear flow governed by the time dependent Navier-Stokes equations

A finite element algorithm for solution of fluid flow problems characterized by the two-dimensional compressible Navier-Stokes equations was developed. The program is intended for viscous compressible high speed flow; hence, primitive variables are utilized. The physical solution was approximated by trial functions which at a fixed time are piecewise cubic on triangular elements. The Galerkin technique was employed to determine the finite-element model equations. A leapfrog time integration is used for marching asymptotically from initial to steady state, with iterated integrals evaluated by numerical quadratures. The nonsymmetric linear systems of equations governing time transition from step-to-step are solved using a rather economical block iterative triangular decomposition scheme. The concept was applied to the numerical computation of a free shear flow. Numerical results of the finite-element method are in excellent agreement with those obtained from a finite difference solution of the same problem.

Cooke, C. H.↗

Time-dependent simulation of oblique MHD cosmic-ray shocks using the two-fluid model

Using a new, second-order accurate numerical method we present dynamical simulations of oblique MHD cosmic-ray (CR)-modified plane shock evolution. Most of the calculations are done with a two-fluid model for diffusive shock acceleration, but we provide also comparisons between a typical shock computed that way against calculations carried out using the more complete, momentum-dependent, diffusion-advection equation. We also illustrate a test showing that these simulations evolve to dynamical equilibria consistent with previously published steady state analytic calculations for such shocks. In order to improve understanding of the dynamical role of magnetic fields in shocks modified by CR pressure we have explored for time asymptotic states the parameter space of upstream fast mode Mach number, M(sub f), and plasma beta. We compile the results into maps of dynamical steady state CR acceleration efficiency, epsilon(sub c). We have run simulations using constant, and nonisotropic, obliquity (and hence spatially) dependent forms of the diffusion coefficient kappa. Comparison of the results shows that while the final steady states achieved are the same in each case, the history of CR-MHD shocks can be strongly modified by variations in kappa and, therefore, in the acceleration timescale. Also, the coupling of CR and MHD in low beta, oblique shocks substantially influences the transient density spike that forms in strongly CR-modified shocks. We find that inside the density spike a MHD slow mode wave can be generated that eventually steepens into a shock. A strong layer develops within the density spike, driven by MHD stresses. We conjecture that currents in the shear layer could, in nonplanar flows, results in enhanced particle accretion through drift acceleration.

Frank, Adam↗

Searching for axionlike time-dependent cosmic birefringence with data from SPT-3G

Ultralight axionlike particles (ALPs) are compelling dark matter candidates because of their potential to resolve small-scale discrepancies between Λ CDM predictions and cosmological observations. Axion-photon coupling induces a polarization rotation in linearly polarized photons traveling through an ALP field; thus, as the local ALP dark matter field oscillates in time, distant static polarized sources will appear to oscillate with a frequency proportional to the ALP mass. We use observations of the cosmic microwave background from SPT-3G, the current receiver on the South Pole Telescope, to set upper limits on the value of the axion-photon coupling constant g φ γ over the approximate mass range 10 - 22 – 10 - 19 eV , corresponding to oscillation periods from 12 hours to 100 days. For periods between 1 and 100 days ( 4.7 × 10 - 22 eV ≤ m φ ≤ 4.7 × 10 - 20 eV ), where the limit is approximately constant, we set a median 95% C.L. upper limit on the amplitude of on-sky polarization rotation of 0.071 deg. Assuming that dark matter comprises a single ALP species with a local dark matter density of 0.3 GeV / cm 3 , this corresponds to g φ γ < 1.18 × 10 - 12 GeV - 1 × ( m φ 1.0 × 10 - 21 eV ) . These new limits represent an improvement over the previous strongest limits set using the same effect by a factor of ~ 3.8 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Probability of Loss of Assured Safety in Systems with Multiple Time-Dependent Failure Modes: Incorporation of Delayed Link Failure in the Presence of Aleatory Uncertainty

Probability of loss of assured safety (PLOAS) is modeled for weak link (WL)/strong link (SL) systems in which one or more WLs or SLs could potentially degrade into a precursor condition to link failure that will be followed by an actual link failure after some amount of elapsed time. The descriptor loss of assured safety (LOAS) is used because failure of the WL system places the entire system in an inoperable configuration while failure of the SL system before failure of the WL system, although undesirable, does not necessarily result in an unintended operation of the entire system. Thus, safety is “assured” by failure of the WL system before failure of the SL system. Here, the following topics are considered: (i) Definition of precursor occurrence time cumulative distribution functions (CDFs) for individual WLs and SLs, (ii) Formal representation, approximation and illustration of PLOAS with (a) constant delay times, (b) aleatory uncertainty in delay times, and (c) delay times defined by functions of link properties at occurrence times for link failure precursors, and (iii) Procedures for the verification of PLOAS calculations for the three indicated definitions of delayed link failure.

58 GEOSCIENCES↗