Generalized quadrature for finite temperature Green’s function methods
Not provided.
Computer Science↗
SEARCH · Search NASA
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Green's function methods for multiphysics simulations (Final Report)
Green's functions are important tools for analyzing mathematical properties of partial differential equations (PDEs), and for numerically solving PDEs, especially when equations for the same operator but with multiple right hand sides need to be solved simultaneously. This proposal aims at developing efficient and accurate numerical methods for computing Green's functions, which can be used to tackle a challenging question in multiphysics simulation of DOE-mission science problems: how to couple quantum physics with classical physics. The key mathematical difficulty is properly formulate a "boundary condition" for the region described by quantum physics, and conventional approaches often model such boundary conditions in an empirical way. The proposed Green's function methods use the Dirichlet-to-Neumann map to formulate a boundary condition that is non-empirical and can couple the quantum and classical regions in an in principle exact way. The key ingredient of the new methods is to construct the Dirichlet-to-Neumann map in an efficient, accurate and versatile manner. The new methods have provably low complexity and are ideally suited for massively parallel and emerging many-core computational systems.
97 MATHEMATICS AND COMPUTING↗
Recent developments in the Green's function method
A recent computational development on the Green's function method (the method used in the computer program SOUSSA: Steady, Oscillatory and Unsteady Subsonic and Supersonic Aerodynamics) is presented. A scheme consisting of combined numerical (Gaussian quadrature) and analytical procedures for the evaluation of the source and doublet integrals used in the program is presented. This combination results in 80 to 90% reduction in computer time.
Tseng, K.↗
Time-domain Green's Function Method for three-dimensional nonlinear subsonic flows
The Green's Function Method for linearized 3D unsteady potential flow (embedded in the computer code SOUSSA P) is extended to include the time-domain analysis as well as the nonlinear term retained in the transonic small disturbance equation. The differential-delay equations in time, as obtained by applying the Green's Function Method (in a generalized sense) and the finite-element technique to the transonic equation, are solved directly in the time domain. Comparisons are made with both linearized frequency-domain calculations and existing nonlinear results.
Tseng, K.↗
Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green’s function methods: Theory and application to GW and GF2
One-particle Green’s function methods can model molecular and solid spectra at zero or non-zero temperatures. One-particle Green’s functions directly provide electronic energies and one-particle properties, such as dipole moment. However, the evaluation of two-particle properties, such as $\langle$S 2 $\rangle$ and $\langle$N 2 $\rangle$, can be challenging because they require a solution of the computationally expensive Bethe–Salpeter equation to find two-particle Green’s functions. We demonstrate that the solution of the Bethe–Salpeter equation can be completely avoided. Applying the thermodynamic Hellmann–Feynman theorem to self-consistent one-particle Green’s function methods, we derive expressions for two-particle density matrices in a general case and provide explicit expressions for GF2 and GW methods. Such density matrices can be decomposed into an antisymmetrized product of correlated one-electron density matrices and the two-particle electronic cumulant of the density matrix. Cumulant expressions reveal a deviation from ensemble representability for GW, explaining its known deficiencies. We analyze the temperature dependence of $\langle$S 2 $\rangle$ and $\langle$N 2 $\rangle$ for a set of small closed-shell systems. Interestingly, both GF2 and GW show a non-zero spin contamination and a non-zero fluctuation of the number of particles for closed-shell systems at the zero-temperature limit.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Nonlinear Green's function method for unsteady transonic flows
Advantages to employing Green's function in describing unsteady three-dimensional transonic flows are explored. The development of the function for application to linear subsonic and supersonic unsteady aerodynamics is reviewed. It is shown that unique solutions are possible for external flows, with all functional expressions being defined in Prandtl-Glauert space. The development of methods of using the Green's function for transonic flows is traced, noting the necessity of including the effects of significant nonlinear terms. The steady-state problem is considered to demonstrate the shock-capturing ability of the method and the usefulness of the function in the incompressible, subsonic, transonic, and supersonic areas of potential unsteady three-dimensional flows around complex configurations. Computational time is asserted to be an order of magnitude less than with finite difference methods.
Tseng, K.↗
Two-Flux and Green's Function Method for Transient Radiative Transfer in a Semi-Transparent Layer
A method using a Green's function is developed for computing transient temperatures in a semitransparent layer by using the two-flux method coupled with the transient energy equation. Each boundary of the layer is exposed to a hot or cold radiative environment, and is heated or cooled by convection. The layer refractive index is larger than one, and the effect of internal reflections is included with the boundaries assumed diffuse. The analysis accounts for internal emission, absorption, heat conduction, and isotropic scattering. Spectrally dependent radiative properties are included, and transient results are given to illustrate two-band spectral behavior with optically thin and thick bands. Transient results using the present Green's function method are verified for a gray layer by comparison with a finite difference solution of the exact radiative transfer equations; excellent agreement is obtained. The present method requires only moderate computing times and incorporates isotropic scattering without additional complexity. Typical temperature distributions are given to illustrate application of the method by examining the effect of strong radiative heating on one side of a layer with convective cooling on the other side, and the interaction of strong convective heating with radiative cooling from the layer interior.
Siegel, Robert↗
Application of the Green's function method for 2- and 3-dimensional steady transonic flows
A Time-Domain Green's function method for the nonlinear time-dependent three-dimensional aerodynamic potential equation is presented. The Green's theorem is being used to transform the partial differential equation into an integro-differential-delay equation. Finite-element and finite-difference methods are employed for the spatial and time discretizations to approximate the integral equation by a system of differential-delay equations. Solution may be obtained by solving for this nonlinear simultaneous system of equations in time. This paper discusses the application of the method to the Transonic Small Disturbance Equation and numerical results for lifting and nonlifting airfoils and wings in steady flows are presented.
Tseng, K.↗
A Green's function method for heavy ion beam transport
The use of Green's function has played a fundamental role in transport calculations for high-charge high-energy (HZE) ions. Two recent developments have greatly advanced the practical aspects of implementation of these methods. The first was the formulation of a closed-form solution as a multiple fragmentation perturbation series. The second was the effective summation of the closed-form solution through nonperturbative techniques. The nonperturbative methods have been recently extended to an inhomogeneous, two-layer transport media to simulate the lead scattering foil present in the Lawrence Berkeley Laboratories (LBL) biomedical beam line used for cancer therapy. Such inhomogeneous codes are necessary for astronaut shielding in space. The transport codes utilize the Langley Research Center atomic and nuclear database. Transport code and database evaluation are performed by comparison with experiments performed at the LBL Bevalac facility using 670 A MeV 20Ne and 600 A MeV 56Fe ion beams. The comparison with a time-of-flight and delta E detector measurement for the 20Ne beam and the plastic nuclear track detectors for 56Fe show agreement up to 35%-40% in water and aluminium targets, respectively.
NASA Discipline Radiation Health↗
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↗
A Green's function method for high charge and energy ion transport
A heavy-ion transport code using Green's function methods is developed. The low-order perturbation terms exhibiting the greatest energy variation are used as dominant energy-dependent terms, and the higher order collision terms are evaluated using nonperturbative methods. The recently revised NUCFRG database is used to evaluate the solution for comparison with experimental data for 625A MeV 20Ne and 517A MeV 40Ar ion beams. Improved agreements with the attenuation characteristics for neon ions are found, and reasonable agreement is obtained for the transport of argon ions in water.
Energy Transfer↗
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↗
Near-field radiative heat transfer between irregularly shaped dielectric particles modeled with the discrete system Green's function method
Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO 2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function (DSGF) approach, which is a volume integral numerical method based on fluctuational electrodynamics. This method is applicable to finite, three-dimensional objects, and all system interactions are defined independent of thermal excitation by a generalized system Green's function. The DSGF method is deemed suitable to model NFRHT between irregularly shaped particles after verification against the analytical solution for chains of two and three SiO 2 spheres. The NFRHT results reveal that geometric irregularity in particles leads to a reduction of the total conductance from that of comparable perfect spheres at vacuum separation distances smaller than the particle size, a regime in which NFRHT is a surface phenomenon. At vacuum separation distances larger than the particle size, NFRHT becomes a volumetric process, and the total conductance between irregularly shaped particles converges to that of comparable perfect spheres. Spectral analysis reveals, however, that particle irregularity leads to damping and broadening of resonances at all separation distances, thereby highlighting the importance of the DSGF method for spectral engineering in the near field. The reduced spectral coherence when particle size is larger than the vacuum separation distance is attributed to coupling of surface phonon-polaritons within the randomly generated, distorted particle features. For particle size smaller than the vacuum separation distance, resonance broadening and damping are linked with the multiple localized surface phonon modes supported by the composite spherical harmonic morphologies of the Gaussian random spheres. In conclusion, this paper has direct implications for thermal management of packed particle systems, with applications in radiative property control, electronics, energy conversion, and nanomanufacturing.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Green's function methods in heavy ion shielding
An analytic solution to the heavy ion transport in terms of Green's function is used to generate a highly efficient computer code for space applications. The efficiency of the computer code is accomplished by a nonperturbative technique extending Green's function over the solution domain. The computer code can also be applied to accelerator boundary conditions to allow code validation in laboratory experiments.
Wilson, John W.↗
Approximate Green's function methods for HZE transport in multilayered materials
A nonperturbative analytic solution of the high charge and energy (HZE) Green's function is used to implement a computer code for laboratory ion beam transport in multilayered materials. The code is established to operate on the Langley nuclear fragmentation model used in engineering applications. Computational procedures are established to generate linear energy transfer (LET) distributions for a specified ion beam and target for comparison with experimental measurements. The code was found to be highly efficient and compared well with the perturbation approximation.
Wilson, John W.↗
A Study of Green's Function Methods Applied to Space Radiation Protection
The purpose of this research was to study the propagation of galactic ions through various materials. Galactic light ions result from the break up of heavy ion particles and their propagation through materials is modeled using the one-dimensional Boltzmann equation. When ions enter materials there can occur (i) the interaction of ions with orbital electrons which causes ionization within the material and (ii) ions collide with atoms causing production of secondary particles which penetrate deeper within the material. These processes are modeled by a continuum model. The basic idea is to place a control volume within the material and examine the change in ion flux across this control volume. In this way on can derive the basic equations for the transport of light and heavy ions in matter. Green's function perturbation methods can then be employed to solve the resulting equations using energy dependent nuclear cross sections.
Heinbockel, John H.↗
Exact Green's function method of solar force-free magnetic-field computations with constant alpha. I - Theory and basic test cases
Exact closed-form solutions to the solar force-free magnetic-field boundary-value problem are obtained for constant alpha in Cartesian geometry by a Green's function approach. The uniqueness of the physical problem is discussed. Application of the exact results to practical solar magnetic-field calculations is free of series truncation errors and is at least as economical as the approximate methods currently in use. Results of some test cases are presented.
Chiu, Y. T.↗