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Results for “Green's function methods”

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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS2010

Proton Lateral Broadening Distribution Comparisons Between GRNTRN, MCNPX, and Laboratory Beam Measurements

Recent developments in NASA s deterministic High charge (Z) and Energy TRaNsport (HZETRN) code have included lateral broadening of primary ion beams due to small-angle multiple Coulomb scattering, and coupling of the ion-nuclear scattering interactions with energy loss and straggling. This new version of HZETRN is based on Green function methods, called GRNTRN, and is suitable for modeling transport with both space environment and laboratory boundary conditions. Multiple scattering processes are a necessary extension to GRNTRN in order to accurately model ion beam experiments, to simulate the physical and biological-effective radiation dose, and to develop new methods and strategies for light ion radiation therapy. In this paper we compare GRNTRN simulations of proton lateral broadening distributions with beam measurements taken at Loma Linda University Proton Therapy Facility. The simulated and measured lateral broadening distributions are compared for a 250 MeV proton beam on aluminum, polyethylene, polystyrene, bone substitute, iron, and lead target materials. The GRNTRN results are also compared to simulations from the Monte Carlo MCNPX code for the same projectile-target combinations described above.

Mertens, Christopher J.↗
NASA NTRS2014

Transient Thermoelectric Solution Employing Green's Functions

The study works to formulate convenient solutions to the problem of a thermoelectric couple operating under a time varying condition. Transient operation of a thermoelectric will become increasingly common as thermoelectric technology permits applications in an increasing number of uses. A number of terrestrial applications, in contrast to steady-state space applications, can subject devices to time varying conditions. For instance thermoelectrics can be exposed to transient conditions in the automotive industry depending on engine system dynamics along with factors like driving style. In an effort to generalize the thermoelectric solution a Greens function method is used, so that arbitrary time varying boundary and initial conditions may be applied to the system without reformulation. The solution demonstrates that in thermoelectric applications of a transient nature additional factors must be taken into account and optimized. For instance, the materials specific heat and density become critical parameters in addition to the thermal mass of a heat sink or the details of the thermal profile, such as oscillating frequency. The calculations can yield the optimum operating conditions to maximize power output andor efficiency for a given type of device.

thermoelectric power generation↗
DOE OSTI2020

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Local Hamiltonians for quantitative Green's function embedding methods

Embedding calculations that find approximate solutions to the Schrödinger equation for large molecules and realistic solids are performed commonly in a three step procedure involving (i) construction of a model system with effective interactions approximating the low energy physics of the initial realistic system, (ii) mapping the model system onto an impurity Hamiltonian, and (iii) solving the impurity problem. We have developed a novel procedure for parametrizing the impurity Hamiltonian that avoids the mathematically uncontrolled step of constructing the low energy model system. Instead, the impurity Hamiltonian is immediately parametrized to recover the self-energy of the realistic system in the limit of high frequencies or short time. The effective interactions parametrizing the fictitious impurity Hamiltonian are local to the embedded regions, and include all the non-local interactions present in the original realistic Hamiltonian in an implicit way. We show that this impurity Hamiltonian can lead to excellent total energies and self-energies that approximate the quantities of the initial realistic system very well. Moreover, we show that as long as the effective impurity Hamiltonian parametrization is designed to recover the self-energy of the initial realistic system for high frequencies, we can expect a good total energy and self-energy. Lastly, we propose two practical ways of evaluating effective integrals for parametrizing impurity models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

Analysis of Discontinuities in a Rectangular Waveguide Using Dyadic Green's Function Approach in Conjunction with Method of Moments

The dyadic Green's function for an electric current source placed in a rectangular waveguide is derived using a magnetic vector potential approach. A complete solution for the electric and magnetic fields including the source location is obtained by simple differentiation of the vector potential around the source location. The simple differentiation approach which gives electric and magnetic fields identical to an earlier derivation is overlooked by the earlier workers in the derivation of the dyadic Green's function particularly around the source location. Numerical results obtained using the Green's function approach are compared with the results obtained using the Finite Element Method (FEM).

Deshpande, M. D.↗
DOE OSTI2021

An efficient method to estimate the probability density of seismic Green's functions

We present a computationally efficient method to approximate the probability distribution of seismic Green's functions given the uncertainty of an Earth model. The method is based on the Karhunen-Loève (KL) theorem and an approximation of the Green's function (or seismogram) covariance. Using Monte Carlo (MC) simulations as a control case, we demonstrate that our KL-based method can accurately reproduce a probability distribution of seismograms that results from an uncertain Earth model for a MC-derived seismogram covariance. We then describe a method to estimate the covariance of the seismograms resulting from those Earth models that is not based on MC simulations. We use the estimated Green's function covariance in conjunction with our KL-based method to produce a Green's function probability distribution, and compare that distribution to a Green's function probability distribution produced using a MC finite difference method. We find that the Green's function probability distribution approximated using our KL-based method generally mimics that produced using the MC simulations, especially for direct-arriving body waves. However the accuracy of the KL-based method generally decreases for later times in the simulated Green's function distribution.

58 GEOSCIENCES↗
DOE OSTI2016

Self-consistent second-order Green’s function perturbation theory for periodic systems

Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green’s function methods capable of quantitatively describing weak and at least qualitatively strong correlations appear as promising candidates for computational treatment of periodic systems. We present a periodic implementation of temperature-dependent self-consistent 2nd-order Green’s function (GF2) method, where the self-energy is evaluated in the basis of atomic orbitals. Evaluating the real-space self-energy in atomic orbitals and solving the Dyson equation in k-space are the key components of a computationally feasible algorithm. We apply this technique to the one-dimensional hydrogen lattice — a prototypical crystalline system with a realistic Hamiltonian. By analyzing the behavior of the spectral functions, natural occupations, and self-energies, we claim that GF2 is able to recover metallic, band insulating, and at least qualitatively Mott regimes. We observe that the iterative nature of GF2 is essential to the emergence of the metallic and Mott phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Steady, Oscillatory and Unsteady, Subsonic and Supersonic Aerodynamics (SOUSSA) for complex aircraft configurations

The Green's function method and the computer program SOUSSA (Steady Oscillatory and Unsteady Subsonic and Supersonic Aerodynamics) are reviewed. The Green's function method is applied to the fully unsteady potential equation yielding an integro-differential-delay equation. This equation is approximated by a set of differential-delay equations in time using the finite element method. The Laplace transform is used to yield a matrix relating the velocity potential to the normal wash. The matrix of the generalized aerodynamic forces is obtained by premultiplying and postmultiplying the matrices relating generalized forces to the potential and the normal wash by the generalized coordinates. The program SOUSSA is compared with existing numerical results. Results indicate that the program is not only general, flexible, and easy to use, but also accurate and fast.

Morino, L.↗
DOE OSTI2016

Modulated heat pulse propagation and partial transport barriers in chaotic magnetic fields

Direct numerical simulations of the time dependent parallel heat transport equation modeling heat pulses driven by power modulation in three-dimensional chaotic magnetic fields are presented. The numerical method is based on the Fourier formulation of a Lagrangian-Green's function method that provides an accurate and efficient technique for the solution of the parallel heat transport equation in the presence of harmonic power modulation. The numerical results presented provide conclusive evidence that even in the absence of magnetic flux surfaces, chaotic magnetic field configurations with intermediate levels of stochasticity exhibit transport barriers to modulated heat pulse propagation. In particular, high-order islands and remnants of destroyed flux surfaces (Cantori) act as partial barriers that slow down or even stop the propagation of heat waves at places where the magnetic field connection length exhibits a strong gradient. Results on modulated heat pulse propagation in fully stochastic fields and across magnetic islands are also presented. In qualitative agreement with recent experiments in large helical device and DIII-D, it is shown that the elliptic (O) and hyperbolic (X) points of magnetic islands have a direct impact on the spatio-temporal dependence of the amplitude of modulated heat pulses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

First-principles calculations of solute transport in zirconium: Vacancy-mediated diffusion with metastable states and interstitial diffusion

Zirconium alloys are the most widely used nuclear fuel cladding materials for light water power reactors where irradiation damage causes solute redistribution, leading to degradation of alloy properties such as corrosion resistance. Designing radiation-tolerant zirconium alloys requires a thorough understanding of the atomic-scale transport behavior of the alloying elements in Zr. In this work, we perform density function theory calculations to investigate the diffusion of Sn, Cr, Fe, Be, Al, and Ni in the hexagonal close-packed (HCP) Zr matrix. We develop a methodology to accurately model the metastable vacancy states along the basal migration path, known to occur in group IV metals. We compute the vacancy-mediated solute diffusion coefficients and drag ratios using the kinetic Monte Carlo method and an analytic Green's function method—the agreement between the two validates our methodology. The computed diffusion coefficients of Sn and Al show good agreement with the experimental data and we expect these solutes to diffuse via the vacancy-mediated mechanism. We use a Green's function approach, parameterized with data from density functional theory calculations, to compute the interstitial diffusion coefficients of Cr, Fe, Be, and Ni in the HCP Zr lattice. The computed diffusion coefficients of Cr, Ni, and Be agree with the experimental measurements within one order of magnitude, while those of Fe are within two orders of magnitude of the experimental measurements. The drag ratios for Cr, Fe, Be, and Ni are positive up to 1235 K, which suggests that nonequilibrium vacancy fluxes could drag these solutes toward sinks such as dislocation loops and grain boundaries. We also compute the transport coefficients without including the metastable states, and using the eight- and thirteen-frequency model. Our results show significant differences in drag ratio for the eight- and thirteen-frequency model predictions compared with the Green's function methodology, but smaller errors in the solute diffusivity. Combining interstitial and vacancy-mediated diffusivities, we predict the unusual result that increased vacancy concentration slows down solute diffusivity, while a sufficiently high vacancy concentration can change the dominant mechanism to an accelerated vacancy-mediated diffusion.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Unusual Exchange Couplings and Intermediate Temperature Weyl State in Co 3 Sn 2 S 2

Understanding magnetism and its possible correlations to topological properties has emerged to the forefront as a difficult topic in studying magnetic Weyl semimetals. Co 3 Sn 2 S 2 is a newly discovered magnetic Weyl semimetal with a kagome lattice of cobalt ions and has triggered intense interest for rich fantastic phenomena. In this study, we report the magnetic exchange couplings of Co 3 Sn 2 S 2 using inelastic neutron scattering and two density functional theory (DFT) based methods: constrained magnetism and multiple-scattering Green’s function methods. Co 3 Sn 2 S 2 exhibits highly anisotropic magnon dispersions and linewidths below T C , and paramagnetic excitations above T C . The spin-wave spectra in the ferromagnetic ground state is well described by the dominant third-neighbor “across-hexagon” J d model. Our density functional theory calculations reveal that both the symmetry-allowed 120° antiferromagnetic orders support Weyl points in the intermediate temperature region, with distinct numbers and the locations of Weyl points. Our study highlights the important role Co 3 Sn 2 S 2 can play in advancing our understanding of kagome physics and exploring the interplay between magnetism and band topology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1980

Steady, Oscillatory, and Unsteady Subsonic and Supersonic Aerodynamics, production version (SOUSSA-P 1.1). Volume 1: Theoretical manual

Recent developments of the Green's function method and the computer program SOUSSA (Steady, Oscillatory, and Unsteady Subsonic and Supersonic Aerodynamics) are reviewed and summarized. Applying the Green's function method to the fully unsteady (transient) potential equation yields an integro-differential-delay equation. With spatial discretization by the finite-element method, this equation is approximated by a set of differential-delay equations in time. Time solution by Laplace transform yields a matrix relating the velocity potential to the normal wash. Premultiplying and postmultiplying by the matrices relating generalized forces to the potential and the normal wash to the generalized coordinates one obtains the matrix of the generalized aerodynamic forces. The frequency and mode-shape dependence of this matrix makes the program SOUSSA useful for multiple frequency and repeated mode-shape evaluations.

Morino, L.↗
DOE OSTI2016

Feasibility study of molecular memory device based on DNA using methylation to store information

DNA, because of its robustness and dense information storage capability, has been proposed as a potential candidate for next-generation storage media. However, encoding information into the DNA sequence requires molecular synthesis technology, which to date is costly and prone to synthesis errors. Reading the DNA strand information is also complex. Ideally, DNA storage will provide methods for modifying stored information. Here, we conduct a feasibility study investigating the use of the DNA 5-methylcytosine (5mC) methylation state as a molecular memory to store information. We propose a new 1-bit memory device and study, based on the density functional theory and non-equilibrium Green's function method, the feasibility of electrically reading the information. Our results show that changes to methylation states lead to changes in the peak of negative differential resistance which can be used to interrogate memory state. Our work demonstrates a new memory concept based on methylation state which can be beneficial in the design of next generation DNA based molecular electronic memory devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1985

A first-order time-domain Green's function approach to supersonic unsteady flow

A time-domain Green's Function Method for unsteady supersonic potential flow around complex aircraft configurations is presented. The focus is on the supersonic range wherein the linear potential flow assumption is valid. The Green's function method is employed in order to convert the potential-flow differential equation into an integral one. This integral equation is then discretized, in space through standard finite-element technique, and in time through finite-difference, to yield a linear algebraic system of equations relating the unknown potential to its prescribed co-normalwash (boundary condition) on the surface of the aircraft. The arbitrary complex aircraft configuration is discretized into hyperboloidal (twisted quadrilateral) panels. The potential and co-normalwash are assumed to vary linearly within each panel. Consistent with the spatial linear (first-order) finite-element approximations, the potential and co-normalwash are assumed to vary linearly in time. The long range goal of our research is to develop a comprehensive theory for unsteady supersonic potential aerodynamics which is capable of yielding accurate results even in the low supersonic (i.e., high transonic) range.

Freedman, M. I.↗
DOE OSTI2021

Equation-of-Motion Coupled-Cluster Cumulant Green’s Function for Excited States and X-ray Spectra

Green’s function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states and spectra. Conventional methods using the Dyson equation or the cumulant expansion are typically based on the GW self-energy approximation. In order to extend this approximation in molecular systems, a non-perturbative real-time coupled-cluster cumulant Green’s function approach has been introduced, where the cumulant is obtained as the solution to a set of coupled first order, non-linear differential equations. This approach naturally includes non-linear corrections to conventional cumulant Green’s function techniques where the cumulant is linear in the GW self-energy. The method yields the spectral function associated with the core Green’s function, which is directly related to the x-ray photoemission spectra (XPS) of molecular systems. The approach also yields very good results for binding energies and satellite excitations. The x-ray absorption spectrum (XAS) is then obtained as a convolution of the core spectral function and an effective one-body absorption spectrum. Here this approach is extended to include the full coupled-cluster-singles (CCS) core Green’s function by including the complete form of the non-linear contributions to the cumulant as well as all single, double, and triple cluster excitations in the CC amplitude equations. This approach naturally builds in orthogonality and shake-up effects analogous to those in the Mahan-Noizeres-de Dominicis edge singularity corrections that enhance the XAS near the edge. Themethod is illustrated for the XPS and XAS of NH 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗