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DOE OSTI2021

Space-Charge Aberrations in Single-Shot Time-Resolved Transmission Electron Microscopy

In this paper, we discuss effects of space-charge fields on imaging performance in a single-shot time-resolved transmission electron microscope. Using a Green’s function perturbation method, we derive analytical estimates for the effects of space-charge nonlinearity on the image formation process and the associated aberration coefficients. The dependence of these coefficients on the initial beam phase space distribution is elucidated. The results are validated by particle tracking simulations and provide fundamental scaling laws for the trade-off between temporal and spatial resolutions in single-shot time-resolved transmission electron microscopy.

43 PARTICLE ACCELERATORS↗

NASA NTRS1992

Transition operators in electromagnetic-wave diffraction theory - General theory

A formal theory is developed for the scattering of time-harmonic electromagnetic waves from impenetrable immobile obstacles with given linear, homogeneous, and generally nonlocal boundary conditions of Leontovich (impedance) type for the wave of the obstacle's surface. The theory is modeled on the complete Green's function and the transition (T) operator in time-independent formal scattering theory of nonrelativistic quantum mechanics. An expression for the differential scattering cross section for plane electromagnetic waves is derived in terms of certain matrix elements of the T operator for the obstacle.

Hahne, G. E.↗

DOE OSTI2019

Volume Flow Rate Estimation for Small Explosions at Mt. Etna, Italy, From Acoustic Waveform Inversion

Rapid assessment of the volume and the rate at which gas and pyroclasts are injected into the atmosphere during volcanic explosions is key to effective eruption hazard mitigation. Here, we use data from a dense infrasound network deployed in 2017 on Mt. Etna, Italy, to estimate eruptive volume flow rates (VFRs) during small gas-and-ash explosions. We use a finite-difference time-domain approximation to compute the acoustic Green's functions and perform a full waveform inversion for a multipole source, combining monopole and horizontal dipole terms. The inversion produces realistic estimates of VFR, on the order of 4 × 10 4 m 3 /s and well-defined patterns of source directivity. This is the first application of acoustic waveform inversion at Mt. Etna. Our results demonstrate that acoustic waveform inversion is a mature and robust tool for assessment of source parameters and holds potential as a tool to provide rapid estimates of VFR in near real time.

58 GEOSCIENCES↗

NASA NTRS2010

Recent Developments in Three Dimensional Radiation Transport Using the Green's Function Technique

In the future, astronauts will be sent into space for longer durations of time compared to previous missions. The increased risk of exposure to dangerous radiation, such as Galactic Cosmic Rays and Solar Particle Events, is of great concern. Consequently, steps must be taken to ensure astronaut safety by providing adequate shielding. In order to better determine and verify shielding requirements, an accurate and efficient radiation transport code based on a fully three dimensional radiation transport model using the Green's function technique is being developed

Rockell, Candice↗

NASA NTRS1988

The effect of a hot, spherical scattering cloud on quasi-periodic oscillation behavior

A Monte Carlo technique is used to investigate the effects of a hot electron scattering cloud surrounding a time-dependent X-ray source. Results are presented for the time-averaged emergent energy spectra and the mean residence time in the cloud as a function of energy. Moreover, after Fourier transforming the scattering Green's function, it is shown how the cloud affects both the observed power spectrum of a time-dependent source and the cross spectrum (Fourier transform of a cross correlation between energy bands). It is found that the power spectra intrinsic to the source are related to those observed by a relatively simple frequency-dependent multiplicative factor (a transmission function). The cloud can severely attenuate high frequencies in the power spectra, depending on optical depth, and, at lower frequencies, the transmission function has roughly a Lorentzian shape. It is also found that if the intrinsic energy spectrum is constant in time, the phase of the cross spectrum is determined entirely by scattering. Finally, the implications of the results for studies of the X-ray quasi-periodic oscillators are discussed.

Bussard, R. W.↗

DOE OSTI2018

Predicting Atmospheric Green's Functions using the Weather Research and Forecasting Model

This report shows the results of constructing predictive atmospheric models for the Source Physics Experiments 1-6. Historic atmospheric data are combined with topography to construct an atmospheric model that corresponds to the predicted (or actual) time of a given SPE event. The models are ultimately used to construct atmospheric Green's functions to be used for subsequent analysis. We present three atmospheric models for each SPE event: an average model based on ten one-hour snap shots of the atmosphere and two extrema models corresponding to the warmest, coolest, windiest, etc. atmospheric snap shots. The atmospheric snap shots consist of wind, temperature, and pressure profiles of the atmosphere for a one-hour time window centered at the time of the predicted SPE event, as well as nine additional snap shots for each of the nine preceding years, centered at the time and day of the SPE event.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms

A thorough analytical and numerical characterization of the whole perturbation series of one-particle many-body Green’s function (MBGF) theory is presented in a pedagogical manner. Three distinct but equivalent algebraic (first-quantized) recursive definitions of the perturbation series of the Green’s function are derived, which can be combined with the well-known recursion for the self-energy. Six general-order algorithms of MBGF are developed, each implementing one of the three recursions, the ΔMPn method (where n is the perturbation order) [S. Hirata et al., J. Chem. Theory Comput. 11, 1595 (2015)], the automatic generation and interpretation of diagrams, or the numerical differentiation of the exact Green’s function with a perturbation-scaled Hamiltonian. They all display the identical, nondivergent perturbation series except ΔMPn, which agrees with MBGF in the diagonal and frequency-independent approximations at 1 ≤ n ≤ 3 but converges at the full-configuration-interaction (FCI) limit at n=∞ (unless it diverges). Numerical data of the perturbation series are presented for Koopmans and non-Koopmans states to quantify the rate of convergence towards the FCI limit and the impact of the diagonal, frequency-independent, or ΔMPn approximation. The diagrammatic linkedness and thus size-consistency of the one-particle Green’s function and self-energy are demonstrated at any perturbation order on the basis of the algebraic recursions in an entirely time-independent (frequency-domain) framework. The trimming of external lines in a one-particle Green’s function to expose a self-energy diagram and the removal of reducible diagrams are also justified mathematically using the factorization theorem of Frantz and Mills. Equivalence of ΔMPn and MBGF in the diagonal and frequency-independent approximations at 1 ≤ n ≤ 3 is algebraically proven, also ascribing the differences at n = 4 to the so-called semi-reducible and linked-disconnected diagrams

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Infrasound Predictions Using the Weather Research and Forecasting Model: Atmospheric Green's Functions for the Source Physics Experiments 1-6.

This report shows the results of constructing predictive atmospheric models for the Source Physics Experiments 1-6. Historic atmospheric data are combined with topography to construct an atmo- spheric model that corresponds to the predicted (or actual) time of a given SPE event. The models are ultimately used to construct atmospheric Green's functions to be used for subsequent analysis. We present three atmospheric models for each SPE event: an average model based on ten one- hour snap shots of the atmosphere and two extrema models corresponding to the warmest, coolest, windiest, etc. atmospheric snap shots. The atmospheric snap shots consist of wind, temperature, and pressure profiles of the atmosphere for a one-hour time window centered at the time of the predicted SPE event, as well as nine additional snap shots for each of the nine preceding years, centered at the time and day of the SPE event.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Time-reversal symmetry breaking in two-dimensional nonequilibrium viscous fluids

In this work, we study the rheological signatures of departure from equilibrium in two-dimensional viscous fluids with and without internal spin. Under the assumption of isotropy, we provide the most general linear constitutive relations for stress and couple stress in terms of the velocity and spin fields. Invoking Onsager's regression hypothesis for fluctuations about steady states, we derive the Green-Kubo formulas relating the transport coefficients to time-correlation functions of the fluctuating stress. In doing so, we show that one of the nonequilibrium transport coefficients, the odd viscosity, requires time-reversal symmetry breaking in the case of systems without internal spin. However, the Green-Kubo relations for systems with internal spin also show that there is a possibility for nonvanishing odd viscosity even when time-reversal symmetry is preserved. Furthermore, we find that breakdown of equipartition in nonequilibrium steady states results in the decoupling of the two rotational viscosities relating the vorticity and the internal spin.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2014

A Radiation Chemistry Code Based on the Greens Functions of the Diffusion Equation

Ionizing radiation produces several radiolytic species such as.OH, e-aq, and H. when interacting with biological matter. Following their creation, radiolytic species diffuse and chemically react with biological molecules such as DNA. Despite years of research, many questions on the DNA damage by ionizing radiation remains, notably on the indirect effect, i.e. the damage resulting from the reactions of the radiolytic species with DNA. To simulate DNA damage by ionizing radiation, we are developing a step-by-step radiation chemistry code that is based on the Green's functions of the diffusion equation (GFDE), which is able to follow the trajectories of all particles and their reactions with time. In the recent years, simulations based on the GFDE have been used extensively in biochemistry, notably to simulate biochemical networks in time and space and are often used as the "gold standard" to validate diffusion-reaction theories. The exact GFDE for partially diffusion-controlled reactions is difficult to use because of its complex form. Therefore, the radial Green's function, which is much simpler, is often used. Hence, much effort has been devoted to the sampling of the radial Green's functions, for which we have developed a sampling algorithm This algorithm only yields the inter-particle distance vector length after a time step; the sampling of the deviation angle of the inter-particle vector is not taken into consideration. In this work, we show that the radial distribution is predicted by the exact radial Green's function. We also use a technique developed by Clifford et al. to generate the inter-particle vector deviation angles, knowing the inter-particle vector length before and after a time step. The results are compared with those predicted by the exact GFDE and by the analytical angular functions for free diffusion. This first step in the creation of the radiation chemistry code should help the understanding of the contribution of the indirect effect in the formation of DNA damage and double-strand breaks.

Plante, Ianik↗

DOE OSTI2021

Nonparametric, data-based kernel interpolation for particle-tracking simulations and kernel density estimation

Traditional interpolation techniques for particle tracking include binning and convolutional formulas that use pre-determined (i.e., closed-form, parameteric) kernels. In many instances, the particles are introduced as point sources in time and space, so the cloud of particles (either in space or time) is a discrete representation of the Green’s function of an underlying PDE. As such, each particle is a sample from the Green’s function; therefore, each particle should be distributed according to the Green’s function. In short, the kernel of a convolutional interpolation of the particle sample “cloud” should be a replica of the cloud itself. This idea gives rise to an iterative method by which the form of the kernel may be discerned in the process of interpolating the Green’s function. When the Green’s function is a density, this method is broadly applicable to interpolating a kernel density estimate based on random data drawn from a single distribution. We formulate and construct the algorithm and demonstrate its ability to perform kernel density estimation of skewed and/or heavy-tailed data including breakthrough curves.

42 ENGINEERING↗

DOE OSTI2024

Many-body enhancement of high-harmonic generation in monolayer MoS2

Abstract Many-body effects play an important role in enhancing and modifying optical absorption and other excited-state properties of solids in the perturbative regime, but their role in high harmonic generation (HHG) and other nonlinear response beyond the perturbative regime is not well-understood. We develop here an ab initio many-body method to study nonperturbative HHG based on the real-time propagation of the non-equilibrium Green’s function with the GW self energy. We calculate the HHG of monolayer MoS 2 and obtain good agreement with experiment, including the reproduction of characteristic patterns of monotonic and nonmonotonic harmonic yield in the parallel and perpendicular responses, respectively. Here, we show that many-body effects are especially important to accurately reproduce the spectral features in the perpendicular response, which reflect a complex interplay of electron-hole interactions (or exciton effects) in tandem with the many-body renormalization and Berry curvature of the independent quasiparticle bandstructure.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Dynamics of straight vortex filaments in a Bose–Einstein condensate with the Gaussian density profile

The dynamics of interacting quantized vortex filaments in a rotating Bose–Einstein condensate existing in the Thomas–Fermi regime at zero temperature and obeying the Gross–Pitaevskii equation has been considered in the hydrodynamic “nonelastic” approximation. A noncanonical Hamilton equation of motion for the macroscopically averaged vorticity has been derived for a smoothly inhomogeneous array of filaments (vortex lattice) taking into account spatial nonuniformity of the equilibrium density of the condensate, which is determined by the trap potential. The minimum of the corresponding Hamiltonian describes the static configuration of the deformed vortex lattice against the preset density background. The condition of minimum can be reduced to a nonlinear second-order partial differential vector equation for which some exact and approximate solutions are obtained. It has been shown that if the condensate density has an anisotropic Gaussian profile, the equation of motion for the averaged vorticity has solutions in the form of a vector exhibiting a nontrivial time dependence, but homogeneous in space. An integral representation has also been obtained for the matrix Green function that determines the nonlocal Hamiltonian of a system of several quantized vortices of an arbitrary shape in a Bose–Einstein condensate with the Gaussian density. In particular, if all filaments are straight and oriented along one of the principal axes of the ellipsoid, we have a finitedimensional reduction that can describe the dynamics of the system of pointlike vortices against an inhomogeneous background. A simple approximate expression is proposed for the 2D Green function with an arbitrary density profile and is compared numerically with the exact result in the Gaussian case. The corresponding approximate equations of motion, describing the long-wavelength dynamics of interacting vortex filaments in condensates with a density depending only on transverse coordinates, have been derived.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1990

Causal compensated perturbations in cosmology

A theoretical framework is developed to calculate linear perturbations in the gravitational and matter fields which arise causally in response to the presence of stiff matter sources in a FRW cosmology. It is shown that, in order to satisfy energy and momentum conservation, the gravitational fields of the source must be compensated by perturbations in the matter and gravitational fields, and the role of such compensation in containing the initial inhomogeneities in their subsequent evolution is discussed. A complete formal solution is derived in terms of Green functions for the perturbations produced by an arbitrary source in a flat universe containing cold dark matter. Approximate Green function solutions are derived for the late-time density perturbations and late-time gravitational waves in a universe containing a radiation fluid. A cosmological energy-momentum pseudotensor is defined to clarify the nature of energy and momentum conservation in the expanding universe.

Veeraraghavan, Shoba↗

DOE OSTI2017

Quadratic time dependent Hamiltonians and separation of variables

Time dependent quantum problems defined by quadratic Hamiltonians are solved using canonical transformations. The Green’s function is obtained and a comparison with the classical Hamilton–Jacobi method leads to important geometrical insights like exterior differential systems, Monge cones and time dependent Gaussian metrics. The Wei–Norman approach is applied using unitary transformations defined in terms of generators of the associated Lie groups, here the semi-direct product of the Heisenberg group and the symplectic group. A new explicit relation for the unitary transformations is given in terms of a finite product of elementary transformations. The sequential application of adequate sets of unitary transformations leads naturally to a new separation of variables method for time dependent Hamiltonians, which is shown to be related to the Inönü–Wigner contraction of Lie groups. The new method allows also a better understanding of interacting particles or coupled modes and opens an alternative way to analyze topological phases in driven systems. - Highlights: • Exact unitary transformation reducing time dependent quadratic quantum Hamiltonian to zero. • New separation of variables method and simultaneous uncoupling of modes. • Explicit examples of transformations for one to four dimensional problems. • New general evolution equation for quadratic form in the action, respectively Green’s function.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1996

The Determination of the Large-Scale Circulation of the Pacific Ocean from Satellite Altimetry using Model Green's Functions

A Green's function method for obtaining an estimate of the ocean circulation using both a general circulation model and altimetric data is demonstrated. The fundamental assumption is that the model is so accurate that the differences between the observations and the model-estimated fields obey a linear dynamics. In the present case, the calculations are demonstrated for model/data differences occurring on very a large scale, where the linearization hypothesis appears to be a good one. A semi-automatic linearization of the Bryan/Cox general circulation model is effected by calculating the model response to a series of isolated (in both space and time) geostrophically balanced vortices. These resulting impulse responses or 'Green's functions' then provide the kernels for a linear inverse problem. The method is first demonstrated with a set of 'twin experiments' and then with real data spanning the entire model domain and a year of TOPEX/POSEIDON observations. Our present focus is on the estimate of the time-mean and annual cycle of the model. Residuals of the inversion/assimilation are largest in the western tropical Pacific, and are believed to reflect primarily geoid error. Vertical resolution diminishes with depth with 1 year of data. The model mean is modified such that the subtropical gyre is weakened by about 1 cm/s and the center of the gyre shifted southward by about 10 deg. Corrections to the flow field at the annual cycle suggest that the dynamical response is weak except in the tropics, where the estimated seasonal cycle of the low-latitude current system is of the order of 2 cm/s. The underestimation of observed fluctuations can be related to the inversion on the coarse spatial grid, which does not permit full resolution of the tropical physics. The methodology is easily extended to higher resolution, to use of spatially correlated errors, and to other data types.

Stammer, Detlef↗

DOE OSTI2014

Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix form in an atomic orbital basis, where the Green's function and self-energy are built on the imaginary frequency and imaginary time domain, respectively, and fast Fourier transform is used to efficiently transform these quantities as needed. We apply this method to several archetypical examples of strong correlation, such as a H{sub 32} finite lattice that displays a highly multireference electronic ground state even at equilibrium lattice spacing. In all cases, GF2 gives a physically meaningful description of the metal to insulator transition in these systems, without resorting to spin-symmetry breaking. Our results show that self-consistent Green's function many-body theory offers a viable route to describing strong correlations while remaining within a computationally tractable single-particle formalism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2011

The Prediction of Broadband Shock-Associated Noise Including Propagation Effects

An acoustic analogy is developed based on the Euler equations for broadband shock- associated noise (BBSAN) that directly incorporates the vector Green's function of the linearized Euler equations and a steady Reynolds-Averaged Navier-Stokes solution (SRANS) as the mean flow. The vector Green's function allows the BBSAN propagation through the jet shear layer to be determined. The large-scale coherent turbulence is modeled by two-point second order velocity cross-correlations. Turbulent length and time scales are related to the turbulent kinetic energy and dissipation. An adjoint vector Green's function solver is implemented to determine the vector Green's function based on a locally parallel mean flow at streamwise locations of the SRANS solution. However, the developed acoustic analogy could easily be based on any adjoint vector Green's function solver, such as one that makes no assumptions about the mean flow. The newly developed acoustic analogy can be simplified to one that uses the Green's function associated with the Helmholtz equation, which is consistent with the formulation of Morris and Miller (AIAAJ 2010). A large number of predictions are generated using three different nozzles over a wide range of fully expanded Mach numbers and jet stagnation temperatures. These predictions are compared with experimental data from multiple jet noise labs. In addition, two models for the so-called 'fine-scale' mixing noise are included in the comparisons. Improved BBSAN predictions are obtained relative to other models that do not include the propagation effects, especially in the upstream direction of the jet.

Miller, Steven↗