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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

The spectral green's function nodal method for multigroup slab-geometry fixed-source S{sub N} problems with anisotropic scattering

A generalization of the spectral Green's function (SGF) method is developed for multigroup, fixed-source, slab-geometry discrete ordinates (S{sub N}) problems with anisotropic scattering. The offered SGF method with the one-node block inversion (NBI) iterative scheme converges numerical solutions that are completely free from spatial truncation errors for multigroup slab-geometry S{sub N} problems with scattering anisotropy of order L, provided L < N. As a coarse-mesh numerical method, the SGF method generates numerical solutions that generally do not give detailed information on the problem solution profile, as the grid points can be located considerably away from each other. Therefore, presented here is a technique for the spatial reconstruction of the coarse-mesh solution generated by the multigroup SGF method. Numerical results are given to illustrate the method's accuracy. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Using Green's Functions to Compute 3 Dimensional Neutron Flux Maps - 16016

The knowledge of the radionuclide content of radioactive waste is of utmost importance for safety and waste management reasons. Numerical simulations are used by EDF-DP2D to anticipate dismantling and radioactive waste management. The main numerical activation schemes include the computing of a 3 dimensional neutron flux map, obtained on the basis of a neutron propagation calculation. The codes used solve the transport equation called the Boltzmann equation without simplification. The Monte Carlo method is used to solve the Boltzmann equation. Random series of numbers are used to simulate the lives of millions of neutrons. The codes follow each neutron individually, from its birth to its disappearance by leakage, absorption, or fission, and then the neutron flux map is calculated at the nominal power rating conditions. The main drawback of the Monte Carlo codes is the large computing time needed to converge within acceptable statistical criteria. This extended time period is incompatible with the multiple fuel managements used by EDF to operate its NPPs because it is necessary to make a Monte Carlo calculation for each fuel loading pattern. The solution developed by EDF-DP2D is to use the importance factors of Green's Functions to simplify the computing of the 3 dimensional neutron flux maps. Physicists talk about Green's Functions where mathematicians talk about elementary solutions of linear equations with constant coefficients. With an activation scheme based on the Green's Functions approach the 3D neutron flux is obtained on the basis of the convolution of the normalized source contributions (i.e. normalized response matrices) with the neutrons emitted by the fuel assemblies. The response matrices to unitary sources are computed with the Monte Carlo code MCNP for different tallies of interest and the neutron sources emitted by the fuel are computed with a core code for different fuel loading patterns. The principal interest of this approach is the calculation of the response matrices to unitary sources that can be used for all power distributions, thus limiting the Monte Carlo computing time. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Brownian dynamics without Green's functions

We develop a Fluctuating Immersed Boundary (FIB) method for performing Brownian dynamics simulations of confined particle suspensions. Unlike traditional methods which employ analytical Green's functions for Stokes flow in the confined geometry, the FIB method uses a fluctuating finite-volume Stokes solver to generate the action of the response functions “on the fly.” Importantly, we demonstrate that both the deterministic terms necessary to capture the hydrodynamic interactions among the suspended particles, as well as the stochastic terms necessary to generate the hydrodynamically correlated Brownian motion, can be generated by solving the steady Stokes equations numerically only once per time step. This is accomplished by including a stochastic contribution to the stress tensor in the fluid equations consistent with fluctuating hydrodynamics. We develop novel temporal integrators that account for the multiplicative nature of the noise in the equations of Brownian dynamics and the strong dependence of the mobility on the configuration for confined systems. Notably, we propose a random finite difference approach to approximating the stochastic drift proportional to the divergence of the configuration-dependent mobility matrix. Through comparisons with analytical and existing computational results, we numerically demonstrate the ability of the FIB method to accurately capture both the static (equilibrium) and dynamic properties of interacting particles in flow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

On the Green's function of the partially diffusion-controlled reversible ABCD reaction for radiation chemistry codes

Several computer codes simulating chemical reactions in particles systems are based on the Green's functions of the diffusion equation (GFDE). Indeed, many types of chemical systems have been simulated using the exact GFDE, which has also become the gold standard for validating other theoretical models. In this work, a simulation algorithm is presented to sample the interparticle distance for partially diffusion-controlled reversible ABCD reaction. This algorithm is considered exact for 2-particles systems, is faster than conventional look-up tables and uses only a few kilobytes of memory. The simulation results obtained with this method are compared with those obtained with the independent reaction times (IRT) method. This work is part of our effort in developing models to understand the role of chemical reactions in the radiation effects on cells and tissues and may eventually be included in event-based models of space radiation risks. However, as many reactions are of this type in biological systems, this algorithm might play a pivotal role in future simulation programs not only in radiation chemistry, but also in the simulation of biochemical networks in time and space as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Predicting nonequilibrium Green’s function dynamics and photoemission spectra via nonlinear integral operator learning

Understanding the dynamics of nonequilibrium quantum many-body systems is an important research topic in a wide range of fields across condensed matter physics, quantum optics, and high-energy physics. However, numerical studies of large-scale nonequilibrium phenomena in realistic materials face serious challenges due to intrinsic high-dimensionality of quantum many-body problems and the absence of time-invariance. The nonequilibrium properties of many-body systems can be described by the dynamics of the correlator, or the Green's function of the system, whose time evolution is given by a high-dimensional system of integro-differential equations, known as the Kadanoff–Baym equations (KBEs). The time-convolution term in KBEs, which needs to be recalculated at each time step, makes it difficult to perform long-time numerical simulation. In this paper, we develop an operator-learning framework based on recurrent neural networks (RNNs) to address this challenge. We utilize RNNs to learn the nonlinear mapping between Green's functions and convolution integrals in KBEs. By using the learned operators as a surrogate model in the KBE solver, we obtain a general machine-learning scheme for predicting the dynamics of nonequilibrium Green's functions. Besides significant savings per each time step, the new methodology reduces the temporal computational complexity from $O(N_t^3)$ to $O(N_t)$ where N t is the number of steps taken in a simulation, thereby making it possible to study large many-body problems which are currently infeasible with conventional KBE solvers. Through various numerical examples, we demonstrate the effectiveness of the operator-learning based approach in providing accurate predictions of physical observables such as the reduced density matrix and time-resolved photoemission spectra. Moreover, our framework exhibits clear numerical convergence and can be easily parallelized, thereby facilitating many possible further developments and applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Study of electromagnetic wave scattering from an inhomogeneous plasma layer using Green's function volume integral equation method

Gigahertz electromagnetic wave scattering from an inhomogeneous collisional plasma layer with bell-like and Epstein electron density distributions is studied by the Green's function volume integral equation method to find the reflectance, transmittance, and absorbance coefficients of this inhomogeneous plasma. Also, the effects of the frequency of the electromagnetic wave, plasma parameters, such as collision frequency, electron density, and plasma thickness, and the effects of the profile of the electron density on the electromagnetic wave scattering from this plasma slab are investigated. According to the results, when the electron density, collision frequency, and plasma thickness are increased, collisional absorbance is enhanced, and as a result, the absorbance bandwidth of plasma is broadened. Moreover, this broadening is more evident for plasma with bell-like electron density profile. Also, the bandwidth of the frequency and the range of pressure in which plasma behaves as a good reflector are determined in this article. According to the results, the bandwidth of the frequency is decreased for thicker plasma with bell-like profile, while it does not vary for a different plasma thickness with Epstein profile. Moreover, the range of the pressure is decreased for bell-like profile in comparison with Epstein profile. Furthermore, due to the sharp inhomogeneity of the Epstein profile, the coefficients of plasma that are uniform for plasma with bell-like profile are changed for plasma with Epstein profile, and some perturbations are seen.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Real-space Green's function approach for intrinsic losses in x-ray spectra

Intrinsic inelastic losses in x-ray spectra originate from excitations in an interacting electron system due to a suddenly created core-hole. These losses characterize the features observed in x-ray photoemission spectra (XPS), as well as many-body effects such as satellites and edge-singularities in x-ray absorption spectra (XAS). However, they are usually neglected in practical calculations. As shown by Langreth these losses can be treated within linear response in terms of a cumulant Green's function in momentum space. Here we present a complementary ab initio real-space Green's function generalization of the Langreth cumulant in terms of the dynamically screened core-hole interaction W c (ω) and the independent particle response function. Here we find that the cumulant kernel β⁡(ω) is analogous to XAS, but with the transition operator replaced by the core-hole potential with monopole selection rules. The behavior reflects the analytic structure of the loss function, with peaks near the zeros of the dielectric function, consistent with delocalized quasiboson excitations. The approach simplifies when W c (ω) is localized and spherically symmetric. In conclusion, illustrative results and comparisons are presented for the electron gas, sodium, and some early transition metal compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Green’s function methods for excited states and x-ray spectra of functional materials

Many interesting properties of functional materials, such as dynamic response and thermodynamic behavior, depend on their excited state properties. These functional properties are often related to excitations in the system, such as phonons and plasmons, which lead to inelastic losses, lifetime, and other dynamic effects. The excitations are pure many-body correlation effects that are missing from independent particle theories. They are revealed in x-ray spectra such as photoemission and absorption, where they show up as satellites beyond the quasi-particle approximation. Our main focus in this work is the use of Green's function methods to describe these effects. In particular, we discuss how the cumulant Green's function provides a unified treatment of such dynamic correlation effects in many contexts. Besides a robust theoretical framework, these methods also yield widely applicable tools for practical calculations of many functional properties of materials. Furthermore, this methodology is illustrated with a number of applications ranging from optical and x-ray spectra to thermodynamic properties, and dynamic response. Some recent extensions for more correlated systems are also briefly discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Polycrystal Plasticity Models Based on Green’s Functions: Mean-Field Self-Consistent and Full-Field Fast Fourier Transform Formulations

We review two crystal plasticity methodologies based on Green’s functions for the prediction of microstructure-property relations in polycrystalline aggregates. The first, known as the viscoplastic self-consistent (VPSC) formulation, is a mean-field theory. The second, known as the viscoplastic fast Fourier transform-based (VPFFT) formulation, is a full-field method. Finally, the assumptions and main equations of these Green’s function-based crystal plasticity formulations are presented using a unified notation, pointing out their similarities and differences and cross-validating their predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Process-Independent Effective Coupling from QCD Green's Functions to Phenomenology

This article reports on a very recent proposal for a new type of process-independent QCD effective charge (Binosi et al. in Phys Rev D 96(5):054026, 2017. https://doi.org/10.1103/PhysRevD.96.054026) defined, as an anologue of the Gell-Mann-Low effective charge in QCD, on the ground of nothing but the knowledge of the gauge-field two-point Green's function, albeit modified within a particular computational framework; namely, the combination of pinch technique and background field method which makes possible a systematic rearranging of classes of diagrams in order to redefine the Green's function and have them obey linear QED-like Slavnov-Taylor identities. We have here calculated that effective charge, shown how strikingly well it compares to a process-dependent effective charge based on the Bjorken sum rule; and, finally, employed it in an exploratory calculation of the proton electromagnetic form factor in the hard scattering regime.

confinement↗
DOE OSTI2014

Comparative analysis of quantum cascade laser modeling based on density matrices and non-equilibrium Green's functions

We study the operation of an 8.5 μm quantum cascade laser based on GaInAs/AlInAs lattice matched to InP using three different simulation models based on density matrix (DM) and non-equilibrium Green's function (NEGF) formulations. The latter advanced scheme serves as a validation for the simpler DM schemes and, at the same time, provides additional insight, such as the temperatures of the sub-band carrier distributions. We find that for the particular quantum cascade laser studied here, the behavior is well described by simple quantum mechanical estimates based on Fermi's golden rule. As a consequence, the DM model, which includes second order currents, agrees well with the NEGF results. Both these simulations are in accordance with previously reported data and a second regrown device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Quasielastic scattering with the relativistic Green’s function approach

A relativistic model for quasielastic (QE) lepton-nucleus scattering is presented. The effects of final-state interactions (FSI) between the ejected nucleon and the residual nucleus are described in the relativistic Green’s function (RGF) model where FSI are consistently described with exclusive scattering using a complex optical potential. The results of the model are compared with experimental results of electron and neutrino scattering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods

Lowest-order quantum perturbation theory (Fermi's golden rule) for phonon-disorder scattering has been used to predict thermal conductivities in several semiconducting alloys with surprising success given its underlying hypothesis of weak and dilute disorder. In this paper, we explain how this is possible by focusing on the case of maximally mass-disordered Mg 2 Si 1-x Sn x . In this work, we use a Chebyshev polynomials Green's function method, which allows a full treatment of disorder on very large systems (tens of millions of atoms) to probe individual phonon linewidths and frequency-resolved thermal transport. We demonstrate that the success of perturbation theory originates from the specific form of mass disorder terms in the phonon Green's function and from the interplay between anharmonic and disorder scattering.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Coupled Cluster Green's function formulations based on the effective Hamiltonians

In this work, we demonstrate that the effective Hamiltonians obtained with the downfolding procedure based on double unitary coupled cluster (DUCC) ansatz can be used in the context of Green’s function coupled cluster (GFCC) formalism to calculate spectral functions of molecular systems. This combined approach (DUCC-GFCC) provides a significant reduction of numerical effort and good agreement with the corresponding all-orbital GFCC methods in energy windows that are consistent with the choice of active space. These features are demonstrated on the example of two benchmark systems: H 2 O and N 2 , where DUCC-GFCC calculations were performed for active spaces of various sizes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Investigation on phonon scattering in a GaAs nanowire field effect transistor using the non-equilibrium Green's function formalism

Using quantum transport simulations, the impact of electron-phonon scattering on the transfer characteristic of a gate-all-around nanowire (GaAs) field effect transistor (NWFET) has been thoroughly investigated. The Non-Equilibrium Green's Function formalism in the effective mass approximation using a decoupled mode decomposition has been deployed. NWFETs of different dimensions have been considered, and scattering mechanisms including acoustic, optical and polar optical phonons have been included. The effective masses were extracted from tight binding simulations. High and low drain bias have been considered. We found substantial source to drain tunnelling current and significant impact of phonon scattering on the performance of the NWFET. At low drain bias, for a 2.2 × 2.2 nm{sup 2} cross-section transistor, scattering caused a 72%, 77%, and 81% decrease in the on-current for a 6 nm, 10 nm, and 20 nm channel length, respectively. This reduction in the current due to scattering is influenced by the increase in the tunnelling current. We include the percentage tunnelling for each valley at low and high drain bias. It was also found that the strong quantisation caused the relative position of the valleys to vary with the cross-section. This had a large effect on the overall tunnelling current. The phonon-limited mobility was also calculated, finding a mobility of 950 cm{sup 2}/V s at an inversion charge density of 10{sup 12 }cm{sup −2} for a 4.2 × 4.2 nm{sup 2} cross-section device.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Quasinormal modes, echoes and the causal structure of the Green's function

Quasinormal modes describe the return to equilibrium of a perturbed system, in particular the ringdown phase of a black hole merger. But as globally-defined quantities, the quasinormal spectrum can be highly sensitive to global structure, including distant small perturbations to the potential. In what sense are quasinormal modes a property of the resulting black hole? We explore this question for the linearized perturbation equation with two potentials having disjoint bounded support. We give a composition law for the Wronskian that determines the quasinormal frequencies of the combined system. We show that over short time scales the evolution is governed by the quasinormal frequencies of the individual potentials, while the sensitivity to global structure can be understood in terms of echoes. We introduce an echo expansion of the Green’s function and show that, as expected on general grounds, at any finite time causality limits the number of echoes that can contribute. We illustrate our results with the soluble example of a pair of -function potentials. We explicate the causal structure of the Green’s function, demonstrating under what conditions two very different quasinormal spectra give rise to very similar ringdown waveforms.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Estimates for the Green's function and parameters of exponential dichotomy of a hyperbolic operator semigroup and linear relations

By applying Lyapunov's equation, the method of similar operators, and the methods of harmonic analysis, we obtain estimates for the parameters of exponential dichotomy and for the Green's function constructed for a hyperbolic operator semigroup and a hyperbolic linear relation. Estimates are obtained using quantities which are determined by the resolvent of the infinitesimal operator of the operator semigroup and of the linear relation. Bibliography: 51 titles.

97 MATHEMATICS AND COMPUTING↗